Job vacancies

Research Associate at the Technical University of Hamburg

At the Institute of Molecular Dynamics Simulation of Soft Matter at the Technical University of Hamburg the following position - limited until June 30, 2020 for the duration of the project mentioned below - is to be filled at the earliest possible date

Research Associate / Research Associate
Fee group 13 TV-L, code no.: D-18-141

The FHH promotes equality between women and men. Women are under-represented in the area for which this position is advertised within the meaning of § 3 Sec. 1 of the Hamburg Equal Opportunities Act (HmbGleiG). We therefore expressly encourage women to apply. They are given priority in the event of equal suitability, competence and professional performance. Severely disabled and equal disabled persons have priority over applicants of equal aptitude, competence and professional performance who are not privileged by law.

Field of activity:
Implementation of scientific Tasks within the subproject A8 "Molecular dynamic simulation of self-assembly of polymer-coated ceramic nanoparticles" within the Collaborative Research Center 986 "Tailor-made multi-scale material systems - M3".

SFB 986, with the participation of the Technical University Hamburg-Harburg (TUHH), the Helmholtz-Zentrum Geesthacht (HZG), the University of Hamburg and the German Electron Synchrotron, aims at the development and production of multi-scale structured macroscopic materials with tailor-made mechanical, electrical and photonic properties.

In this subproject realistic models of functionalized magnetite and TiO2 nanoparticles are to be developed. To achieve this, the Kawska-Zahn approach or related methods for modelling proton transfer on the basis of force-field-based molecular dynamics simulations will be used or, if necessary, developed. Furthermore, the influence of the solvent, the ligands and the nanoparticle geometry on the self-organisation of supercrystals will be investigated.

Degree and doctorate, in particular in physics, physical chemistry, theoretical chemistry, materials science or similar. Experience in nucleation and crystal growth modelling is advantageous.

Special knowledge in the field of free energy calculation using classical molecular dynamics simulations, e.g. with LAMMPS and metadynamics, as well as very good knowledge of at least one programming language (preferably C, C++, Python) and very good written and oral English skills are required.

For further information, please contact Prof. Meißner at (040) 42878-2580.

Applications with a curriculum vitae in table form and the usual documents must be sent by 18.09.2018 stating the identification number D-18-141 to:

Hamburg University of Technology
Personnel Department PV32/G -
21071 Hamburg, Germany

Or by e-mail to

Due to the large number of applications, the Technical University of Hamburg can only return application documents that are accompanied by a sufficiently stamped and addressed self-addressed envelope. Please do not submit originals.

PhD position “Design of small molecules interacting with wilde-type and mutating rodophsins" at University of Siena

The PhD will focus on the computational study (and drug design) of membrane receptors, for more information contact Prof. M. Botta University of Siena. Instructions on how to apply can be found at

Assistant Professorship with Tenure Track (W1/W2) “Theory and Simulation of Complex Systems”

More info here

2 PhD positions in multi-scale simulations of soft matter

Coupling fluid dynamics and molecular dynamics of open systems
for applications to colloidal microswimmers and beyond

The interdisciplinary Collaborative Research Center SFB 1114 „Scaling Cascades in Complex Systems“ is hosted at Freie Universität Berlin, Germany, and aims for methodological developments for the modeling and simulation of complex processes involving cascades of scales derived from prototypical challenges in the natural sciences. In three Research Areas, each focusing on a different characteristic problem class, scientists from Biochemistry, Physics, and the Geosciences join forces with mathematicians. They follow the two-fold goal of making sizeable progress on challenging applications and of laying generalisable methodological foundations on the way.

SFB 1114 invites talented and highly motivated candidates committed to basic research to apply for a position within project C01 as

PhD student (f/m) — 4 years.

The fixed-term contract starts as soon as possible and is limited to 30/06/2022. Corresponding to a full PhD position, employment is part-time (75%) with salary according to the German payscale E13 TV-L FU.

Job description:
The goal of the project is the development of a simulation scheme for fluids that interpolates smoothly between a particle-based, open system and a continuum description. To accomplish this, a parallel and complementary effort of theoretical work and computational implementation is needed.

Together with our interdisciplinary team, you will push forward the framework of adaptive resolution simulations (AdResS) to the continuum scale and to non-equilibrium situations. You will devise a theoretically consistent and numerically efficient particle-continuum coupling and connect our GPU-accelerated molecular dynamics code ( and a fluid dynamics solver. You will then apply the scheme to perform multi-scale simulations of a colloidal microswimmer, where large-scale hydrodynamic flows as well as molecular processes near surfaces matter.

Diploma/M.Sc. in Physics, Theoretical Chemistry, Applied Mathematics, or related fields

Desired qualifications:
Very good skills in scientific software development (modern C++, scripting), statistical and fluid mechanics, and written and spoken English.

The complete text of this job offer is published at FU Stellenanzeiger. Please submit your application electronically as a single PDF document (including a detailed CV, list of publications, certificate copies, letter of motivation and research interests) no later than
9 July 2018 quoting the reference code SFB1114-2018-C01 via

For more information contact one of the project leaders at the Institute of Mathematics:
Prof. Dr. Felix Höfling, Prof.Dr.-Ing Rupert Klein, and Prof. Dr. Luigi Delle Site

PD/PhD in QM Chemical Space in Basel, Switzerland

Chemical compound space is huge and has hardly been explored. Yet it might well hold the key to contribute substantially to our understanding of chemistry as well as to practical solutions for many of modern society's most pressing problems, including energy, water, planetary chemistry, or aging and disease. We develop, implement and apply the computational tools which enable us to investigate, explore, and navigate this space with physics based rigor and to unprecedented extent. For this, we rely on the principles of physical chemistry (as encoded in popular atomistic simulation codes which apply quantum mechanics, thermodynamics, and statistical mechanics to real materials), Machine Learning, and high-performance computing. We have ongoing collaborations with leading Machine Learning (incl. Google Accelerated Science) and quantum chemistry experts.

We have recently been awarded multiple research grants (ERC Consolidator/SNSF project/SNSF Big Data/National Center for Computational Design and Discovery of Novel Materials (MARVEL)) and are now looking to hire ambitious, driven, skilled and talented individuals (aka nerds) who would like to join our efforts. The goal is to develop, implement and apply quantum based perturbation theory methods which enable the design or discovery of new reactions, materials, molecules, or biomolecules using standard protocols (mostly DFT), Big Data, statistical mechanics, and computing. Side-projects on machine learning are also possible.

Depending on applicant, positions can be arranged at the postdoctoral associate or PhD-student level.

Necessary skills and characteristics:

  • Very strong interest in reactive processes throughout chemical/materials compound space
  • Quantum chemistry knowledge
  • Some experience with first principles based atomistic simulation methods applied to molecules, solids or liquids (post-Hartree Fock electron correlation methods/density functional theory/semi-empirical methods) and/or stat mech methods (molecular dynamics, Monte Carlo)
  • Programming skills and linux user experience
  • For PhD position: Master of Science in physical chemistry (materials or physics will be considered too) from an accredited institution.
  • For postdoc position: PhD in the field of atomistic simulation from an accredited institution plus at least 2 papers from PhD, and 1 paper for every year since PhD.
  • Demonstrated writing skills

Desirable experience:

  • Development of quantum or stat mech codes


  • join our vibrant, interdisciplinary, and international research group in Basel
  • collaborate with experimentalists and industrial partners
  • experience a stimulating working environment: We are a member of the Institute of Physical Chemistry and the National Center for Computational Design and Discovery of Novel Materials (MARVEL), the Biozentrum (center for molecular life sciences) is across the street, and the Swiss nano-science institute is in our building. We frequently interact with other local theory groups including the ones of Goedecker/Meuwly
  • yearly renewable contracts and top salary
  • Basel is a city university (oldest university in Switzerland) with international flair (bordering France and Germany) and a strong ex-pat community, not only due to university but also due to Swiss Tropical Institute, Bank for International Affairs, big pharma companies, and arts community.
  • Basel is very well connected with its own airport, and high-speed trains to Paris or Frankfurt.

If you are interested, please visit for more details and send your CV to the head of the group, together with a motivation letter and names and e-mail addresses of 3 references.

Post-doc in molecular simulations at IIT Genova

More info here


One post-doctoral position is available in the group of Dr. Giulia Palermo at the University of California Riverside (UCR) in computational biophysics. Research in the Palermo lab focuses on applying and developing novel computational methods to unravel the function and improve applications of key macromolecular complexes responsible of gene regulation, DNA cleavage and replication, RNA transcription and in translation. The appointee will apply a variety of computational methods, spanning from conventional Moleuclar Dynamics (MD) simulations, enhanced sampling methods, ab-inito MD and emerging cryo-electron microscopy (cryo-EM) refinement. As well, she/he will have the opportunity to join ongoing collaborations with leading experimental scientists at UCR, UC Berkeley and at UC San Diego. We are seeking a postdoctoral fellow with the following research background and interests:

  1. MD simulations of protein and nucleic acid systems, including but not limited to DNA/RNA dynamics, protein-protein interactions, and ion-protein interactions. Experiences with enhanced sampling or free energy calculations or Markov state modeling is preferred.
  2. Knowledge of ab-initio MD approaches, including the Car-Parrinello and Born- Oppenheimer methods. Applicants with experience in the application of ab-initio MD to biological systems and in the application of a hybrid QM/MM approach are preferred. Skills: experience with the CPMD and/or CP2K packages.
  3. Applicants should hold a PhD in physics, chemistry, computational sciences or related fieds. Motivation in learning and developing unconventional computational approaches during the appointment will be key for the successful applicant.

The University of California Riverside is a public research University belonging to the University of California system, located in the vibrant research area of southern California. The appointee will be employed in the Department of Bioengineering, receiving competitive salary and benefits, in agreement with the UC salary scale.

To apply, please email your CV to
More information on the PI:

A PhD position entitled "Time-dependent topology of electron density in molecules: A theoretical perspective" is available in the Chemical Theory, Methods, Modeling team at the University of Montpellier (France), starting from October 1, 2018

We are therefore looking for candidates with a firm interest for theoretical chemistry and/or quantum physics, and skills in applied mathematics.

References and more information are available at

Do not hesitate to spread this announcement in your network, and to inform your students about this position.

Please note that the deadline for the applications is May 15, 2018

PhD position at IFP Energies nouvelles (Rueil-Malmaison, France)

Title: Inverse QSPR analysis: surfactant formulation

During the last decade, we have demonstrated the potential of chemoinformatics based approaches for applications in the fields of energy, transport, and environment. For instance, in the context of chemical EOR (Enhanced Oil Recovery) consisting in the injection of chemical products (surfactants, alkali, polymers…) to increase the amount of oil extracted from reservoirs, machine learning methods have been applied to derive models to estimate performance of surfactant formulations. In the area of fuel formulation, a similar methodology has been used to assist the formulation of new fuels. For these applications and many others, we worked at gathering and curating an important number of experimental data, and finally generated original databases. Models with high robustness were generated using learning algorithms such as SVM (Support Vector Machine) combined with functional group count descriptors.

In this PhD project, we focus on the reverse process: to seek fluid (neat compounds or complex mixtures) structures that meet fixed property values for a specific application. More precisely, the idea is to develop a virtual screening tool based on QSPR (Quantitative Structure Property Relationship) models. The PhD work will consist in identifying, implementing, comparing and improving QSPR-inverse approaches available in the open literature. The developed methodology should allow treating different cases of applications.

For additional information and application procedure please visit our web-site

Vacancies for two Ph.D. students at Ghent University & University of Luxembourg - Long-range correlation energies in extended systems: Monopolar charge fluctuations

More info here

Vacancy for a Ph.D. student at Ghent University — Ranking molecular crystal structures with a QM/MM many-body expansion

More info here

Vacancy for a Ph.D. student at Ghent University — Modeling zeolite synthesis in ionic liquids

More info here

Two PhD positions at the SIMATLab in Clermont-Ferrand, France

  1. Modelling strain-induced crystallisation at the molecular scale - Description
  2. Modelling of permanent/fuse elastomer networks under high deformation - Description

Post doctoral position at IFP Energies nouvelles

Start Date: ASAP

Project: Predicting promiscuous activities by Computational Protein Design for synthetic biology and bio-based chemistry. There is a continuous effort to shift the production of fuels and chemical reactants from traditional petroleum-based to green chemistry. In particular the production of such molecules from biomass by biochemical transformation requires the development of new generation of enzymes able to catalyze reactions which are unknown in nature. Since enzyme design from scratch is a complicated task, most approaches use enzymatic promiscuity, so as to identify enzyme variants with slightly modified specificity, which accept substrates with structures that are close to the natural substrate. This can be done by an in vitro approach using high throughput screening or by an in silico approach using molecular simulation. The present post-doctoral project aims at testing a complete workflow for in silico promiscuous enzyme redesign, by combining available software. A case study has been chosen and the main objective will be to identify 2 sets of mutations allowing the redesign of the enzyme so that it catalyses 2 different reactions : one interesting for bio-based chemistry, and the other one interesting for synthetic biology. Beyond the prediction of the affinity of the modified enzyme for the target substrate, the main goal will be the prediction of the activation barriers of the catalytic activity of the desired reactions. In addition, the information on the activation barriers would allow validating BEP (Brønsted–Evans–Polanyi) correlations.

The post-doc will work in close collaboration between the departments of Biotechnology and the department of Thermodynamics and Molecular simulation at IFP Energies nouvelles (Rueil-Malmaison, France) with the Biocomputing and Structure (BIOS) research group of Prof. Thomas Simonson at the Biochemistry Laboratory of the Ecole Polytechnique (Palaiseau, France). IFP Energies nouvelles has a strong expertise on biomass transformation in fuels and chemicals. The BIOS group possesses a strong background in the development of in silico algorithms for the design of proteins with original functions. The postdoc will receive a training on the use of the Proteus software (developed at BIOS) to be applied to the case study. In parallel, there will be an experimental activity performed at IFPEN to validate the modifications suggested by the post-doc results.

Background: The candidate must have strong background on molecular modeling applied to biochemistry, with a PhD in the same area and a bachelor in biology, chemistry or biochemistry. Experience on the manipulation of biological systems with molecular simulation softwares (NAMD, Charmm, Gromacs, Gromos, etc.) is essential.

The position is available immediately, for an initial period of one year that can possibly be extended, based on progress. The position is located in Rueil-Malmaison (France, Paris area) after a few weeks at the Ecole Polytechnique (Palaiseau, France, Paris area). Gross salary will be about 3000€/month.

Interested candidates should contact Dr. Etienne Jourdier ( and Dr. Carlos Nieto-Draghi ( The complete application should include: (i) a motivation letter; ii) a detailed CV, iii) the name and email address of two references.

PhD and Postdoctoral positions in particle-based cancer cell modeling, Institute of Computational Science, USI Lugano, Switzerland

PhD student and postdoctoral positions are currently available with a starting date in January 2018 or later. The positions are fully funded. The successful candidates will work on the development of particle-based model for simulations of cells in health and disease (cancer). Candidates should have strong programming skills (C++, GPU), background in numerical methods, and a degree in Applied Mathematics, Physics, Chemistry, Computer Science or a relevant engineering discipline. For application, please send your cv, publications and list of 2-3 references to Prof. Pivkin (

About the project:

Cancer metastasis, i.e. the process by which cancer spreads from its original place, is an important problem attributed to nine out of ten cases of cancer deaths. The agents of this process are circulating tumor cells (CTCs). During an hematogenous metastasis CTCs intravasate into the leaky vasculature around the tumor and eventually enter the bloodstream. After circulating for an unknown amount of time, the CTCs extravasate from the vasculature and grow secondary tumors. The detection of CTCs in the blood is one of the most potent methods for the early diagnosis of cancer and a key target of liquid biopsies. However, with 1 CTC present for every 10^9 red blood cells (RBCs), this detection is a difficult task.

CTC behavior in the blood stream is attributed primarily to it's mechanical properties. The metastatic potential is directly connected to the deformability of a CTC. Normal cancer cells are typically more deformable than benign cells. The large variety of the cancer tumor types determines the diversity of the corresponding CTCs mechanical properties.

Predictive simulations of the CTC flow in microfluidic devices and capillary networks might help to quantify the impact of different aspects of cell mechanics on it's invasive potential. The aim of this project is to develop computational framework for the simulations of cells with nucleus and cytoskeleton in flows in complex domains, such as capillary networks and microfluidic devices. In order to achieve this goal, we are developing a new cell model and software efficiently exploiting modern supercomputers. The model will be extensively validated using quantitative experimental data provided by our collaborators. The proposed model parameterization will have the flexibility to be used in simulations of various cell types.

The new model will allow to study in silico numerous problems related to the cell biomechanics in flows, including investigation of the efficiency of different microfluidic devices in terms of CTC filtering and detection, as well as subsequent design optimization leading to increase in device performance. The model may also be valuable for investigation of CTC transport in microvasculature, and with further development may help to elucidate mechanical forces that CTC has to withstand during its journey to distant sites in the body, possibly directing to new strategies in cancer treatment.

Research Associate in Computational Molecular Dynamics, - Ref:1700766

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PhD position available in Berlin

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Post-Doctoral Research Position and Ph.D. Studentships in Molecular Simulation of Soft Materials, The University of Alabama, USA

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PhD Studentship: Computational Biophysics, University of Bath, United Kingdom

More info here

PhD position and Tenure Track position at the SIMATLab in Clermont-Ferrand, France

The SimLab, a joint-lab between Michelin and the Thermodynamics laboratory at the Université Blaise Pascal in Clermont-Ferrand, is recruiting:

  1. A PhD candidate for the thesis topic "Modeling of permanent/fuse elastomer networks under high deformation”. Description and details available here
  2. A Tenure Track Assistant in the field of molecular simulation of polymeric materials. Description and details available here

PhD Position at the Hamburg University of Technology in the field of supercapacitor modelling available

At the Institute of Polymers and Composites, a 3-year temporary position for a research assistant (salary group TVL-13, full-time employment) is to be filled at the earliest opportunity.


We are looking for enthusiastic, motivated, creative and independent candidates with critical thinking skills. The candidate's previous knowledge should include knowledge of scientific computing, numerical methods and their application in the fields of materials science, chemistry or physics. Programming skills (Python, Fortran or C++) are also welcome. The position can also be filled by scientists who have already obtained a doctorate in one of the fields of study. We are open to different academic backgrounds at the doctoral level, while at the postdoctoral level the demands on the scientific background are more focused.


For the achievement of the goals of the energy turnaround, new types of energy storage, e. g. for the short-term storage of energy from overproduction, triggered by fluctuations in radiation intensity or wind force, are of fundamental importance. Supercapacitors based on hierarchical carbon can be modified very economically in a variety of ways and adapted to the required parameters for optimizing the storage capacity - an important requirement for an electrode material of the future. The influence of carbon hybridisation, porosity, contamination or the electrolyte used on the storage capacity are not sufficiently understood to enable a knowledge-based design. Molecular-dynamic simulations will be used to investigate the underlying fundamental mechanisms of energy storage in supercapacitors and draw conclusions from them that allow an optimized design of the electrode material and electrolyte in a holistic concept and thus enable the matching of the two through a knowledge-based design. Of great interest in this context is also the investigation of membranes based on multi-walled carbon nanotubes for the generation of energy from salt and fresh water. In addition to the electrical properties, the mechanical properties of hierarchical carbon materials should be investigated. The integration of experiments and simulations through close cooperation with the institute's analytical and manufacturing department, using the excellent expertise of the institute in the production of hierarchical carbon structures, is of great importance for this project.

The funding of this project requires student supervision and teaching support.

Further Information (in German) can be found under:

Informal enquiries can be directed to Prof. Dr.-Ing. Robert Meißner (

Applications with a curriculum vitae in table form and the usual documents must be sent by 21.11.2017 stating identification number H-17-191 to

Hamburg University of Technology
Personnel Section PV32/G -
21071 Hamburg

Or by e-mail to

Due to the large number of applications, the Technical University of Hamburg can only send back such application documents that are accompanied by a self-addressed envelope with sufficient postage. Please do not submit originals.

PhD Position at the Hamburg University of Technology/Helmholtz-Zentrum Geesthacht in the field of magnesium corrosion inhibition available

The Hamburg University of Technology and the Magnesium Innovation Center at our Institute of Materials Research in Geesthacht invites applications of highly motivated material scientists, physicists or chemists for a PhD Position (m/f) in the field of ‘Atomistic modelling of magnesium corrosion and its inhibition’. The position is initially limited for three years. The place of employment is in Geesthacht and Hamburg.

The work will focus on the integration, adaption and development of computational simulation methods (MD based) to describe surface phenomena (of chemical, electrochemical nature) occurring during corrosion of light metals and its alloys in contact with aqueous electrolytes at the atomic scale using ab-initio quantum chemistry methods and empirical force fields. The research should additionally shed light on the on the role of secondary phases in this context and offer insights into the working mechanism of e.g. organic corrosion inhibitor molecules. Complementary, the applicant will work in close collaboration with experimentalists and continuum modellers bridging the gap between simulation, continuum models and experiments. Therefore, advanced surface analysing techniques like SEM, IR, Raman, AFM, XRD and XPS are available at the Helmholtz-Zentrum Geesthacht.

As a successful applicant, you should have a master or diploma in material science, physics, chemistry or a comparable research field and you are willing to work in a young and dynamic research group. In addition, know-how in classical and/or first principal molecular dynamics simulations, advanced sampling techniques and metal/metal oxide interphases would be advantageous.

Candidates should be used to work in a self-responsible and creative manner, eager to learn new things and to push science to new limits. This requires a fast perception of new knowledge, working interdisciplinary and establishing new links between research methodologies of different disciplines and own research tasks. The applicants should prove to be flexible, mobile and able to learn and adopt new methods.

This position which is hosted in the environment of interdisciplinary and internationality of a large research facility would suit a creative person with a good command of English who likes to work in a team but is also capable of working independently on a topic.

You have a highly degree of self-motivation, enthusiasm, good communication and soft skills as well as a target oriented working profile. You are interested in building new competencies at the institute and to participate in sharing these by internal and external co-operations. You have the ambition to work interdisciplinary in an international work environment offered at the institute which requires good language skills in English. Publishing of the achieved results in scientific journals and at international conferences is an important part of your work and to make your own research available to a broader scientific community. Your work is integrated in close cooperation with other research groups of Helmholtz-Zentrum Geesthacht GmbH.

Informal enquiries can be directed to
Prof. Dr.-Ing. Robert Meißner (

We offer you:

  • multinational work environment with over 900 colleagues from more than 50 nations
  • extensive options of vocational training (i. a. expert seminars, language courses or leadership seminars)
  • flexible working hours and various models to ensure the compatibility of family and career
  • excellent infrastructure, including a scientific in-house library as well as modern work spaces
  • an appropriate salary (75% FTE) related to TV-AVH as well as the usual public sector social benefits

The advancement of equality at the Helmholtz-Zentrum Geesthacht goes without saying; in particular, we are striving to increase the percentage of women in the science sector. Severely disabled persons with equal qualifications will be considered preferentially within the framework of legal requirements.

Please send your application indicating job offer code no. 2017/WZ 4 by email including a CV which explains the scientific education including copies of Master / Diploma university certificates, a list of courses which were attended during university, a list of skills which were acquired during university or elsewhere, a documentation of your English skills (e.g. by a TOEFL, IELTS or an equivalent test), copy of master / diploma thesis and a list of publications (if any) to our human resources (

Closing date for applications is November, 20th, 2017

RESEARCH SCIENTIST/POST-DOCTORAL ASSOCIATE position in Computational Bio-physics in New York University, Abu Dhabi Research Group of Dr. Serdal Kirmizialtin

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PhD and postdoc openings in NOMAD: "Novel Materials Discovery: new concepts and methods ... and big opportunities"

The NOMAD (Novel Materials Discovery) Laboratory, a European Center of Excellence,, recently released a 3-minute video describing its goals in simple terms:

We are also running a hands-on workshop on the so far developed tools and services:

Many more novel concepts and methods need to be developed. It is an exciting time where the field is starting a totally new research direction. Outstanding students and postdocs are encouraged to send their application material to Hanna Krauter. They are also welcome to contact the PI or Work Package leader (see TEAM) of the area they like to join. Applicants should have knowledge in one or more of these fields: computational informatics, statistical learning, compressed sensing, electronic-structure theory, statistical mechanics.

The future is already here - it is just unevenly distributed. (William Gibson)

Post-Doctoral Research Associate in Applied Mathematics, University of Bristol, UK

We are looking to recruit passionate and driven researchers to join a ground-breaking, multidisciplinary project as Post-Doctoral Research Associate, tenable from 01 September 2017 for a duration of 2-years with the potential of an extension for a further year.

Positions are funded by an EPSRC Programme grant “Chemistry and Mathematics in Phase Space” (CHAMPS), which seeks to design new methods and tools to cope with the explosion in dynamical information coming out of modern experiments and classical and quantum molecular dynamics simulations in chemistry and chemical biology. To date, multidimensional datasets (e.g., from molecular dynamics simulations) tend to focus only on the 3n-dimensional configuration-space data. We aim to utilize methods in nonlinear dynamics and machine learning to cope with 6n-dimensional phase-space representations of molecular dynamics datasets. This will enable the formulation of comprehensible analytical models which capture the key dynamics of complex systems, and provide fundamental microscopic insight into the behaviour of dynamical systems.

This role suits ambitious, motivated graduates starting out in a career either in academia or in industry. This Bristol-based programme offers a significant degree of flexibility: you will be offered the chance to work with investigators at Leeds, Cardiff and Imperial College London, as well as working alongside industrial partners (e.g., Dassault Systems, Oracle, interactive Scientific, etc.) to co-develop research ideas and skills working with several partners across a range of exciting new areas. This unique offering aims to provide role-holders the opportunity to establish strong professional networks spanning academia and industry, along with the experience of trans-disciplinary and collaborative working culture.

This exciting, unprecedented partnership between mathematicians and chemists will bridge several critical research themes. The scientists trained in this programme will develop unmatched interdisciplinary skills spanning mathematics, computational science, molecular simulation, scientific software development, high-performance computing, big data analysis, and machine learning. We welcome candidates with the drive and determination to focus on and organize multiple projects concurrently. This role would be an excellent stepping stone for those scientists that may be thinking in the long-term of a career in either academia or industry.

We welcome applicants who hold or will soon hold a PhD in subject areas that are relevant to the larger programme aims, including mathematics, chemistry, physics, computer science, or related areas.

For informal enquiries and further detail, please feel free to contact Professor Steve Wiggins:

Note: It is the applicant’s responsibility to ensure their referees send a letter of reference by email to at the point of application.


PhD and Postdoctoral Opportunities in Computational Biophysics and Biochemistry of Membranes, University of Fribourg, Switzerland.

More details here.

Post-Doctoral Position in Molecular Dynamics Based Design of Enzyme Inhibitors, Lyon, France

In a public-private partnership with an innovation company located in Lyon, France, a 18-month post-doctoral position is offered at Institut des Sciences Analytiques (ISA) within the Biomolecular Interactions group INTERACT ( ) to develop protocols of molecular dynamics and metadynamics to help the design of high-affinity protein ligands, including efficient enzyme inhibitors. The group and the company have a long-term experience in the affinity analysis using NMR and the chemical synthesis of protein ligands. We expended recently our equipment with dedicated cluster of CPUs and 15 GPUs available on site. The successful candidate will optimally have a strong background in computational physical chemistry or physical biochemistry and interest in innovative medicinal chemistry projects.

Lyon ( is situated in France in a very enjoyable location and good living standards, next to Switzerland and Italy, efficiently linked to the capital by TGV in 2h and to more than 140 destinations by air.

All inquiries and applications to :

Prof. Jean-Marc Lancelin
Institut des Sciences Analytiques
5, rue de la Doua
F-69100 Villeurbanne
Tel +33 04 37 42 35 46

Postdoctoral Positions in Biomolecular Simulations Centre de Biochimie Structurale, Montpellier (France)

For more information please see here

PhD studentship in "Statistical mechanics of single cells" at the Cambridge University Engineering Department

Eukaryotic cells exhibit considerable variability in their responses in terms of observables such as cell shape, cell area, cytoskeletal protein arrangements etc. This variability/fluctuation is inherent to the bio-chemical processes occurring within cells: in-fact cells use these fluctuations to detect and respond to their environment. However, these fluctuations have largely been neglected in most modelling approaches with attention restricted to deterministic models. The aim of the project is to develop a rigorous statistical mechanics framework for the response of single cells to their extra-cellular environment. This will involve two steps: (i) develop a coupled bio-chemo-mechanical model for the interactions of cells with their mechanical and chemical environments and (ii) employ this model within a statistical mechanics framework to investigate the sensitivity of the response to a range of engineered environments. The project is primarily computational in nature with the candidate required to develop multi-physics models for cells as well as associated Bayesian methods to calculate entropy functions and probability distributions.

The project will be conducted in close collaboration with a number of experimental researchers in the US and continental Europe. These researchers are performing the detailed measurements that will provide the required data to validate the approach. There will be opportunities for the candidate to spend time in these laboratories.

Applicants should have (or expect to obtain by the start date) at least a good 2.1 degree (preferably a first or its equivalent) in Engineering, Physics or related subject. A strong interest in both multi-physics modelling and computational techniques is essential.

Application instructions:
Applicants may contact Prof. Vikram Deshpande ( for informal inquiries. To apply, please complete form CHRIS /6 (cover sheet for C.V.s) available at and send it with your C.V. and a covering letter Ms. Hilde Fernandez to arrive no later than 15 December 2016.

Full-time research positions in Cambridge, MA, USA Computational design of materials for energy storage

More information available here

Postdoc position for development of electronic structure methods in London

Applicants are invited to apply for a postdoctoral Research Associate role in the group of Dr. George Booth at King's College London. The successful applicant will be closely involved in computational projects with the PI, developing and applying cutting edge wavefunction-based techniques for both molecular and materials first principles modelling. A background in electronic structure theory from either a Physics or Theoretical Chemistry perspective is required, as well as strong programming skills and familiarity with high-performance computing.

Applicants are expected to have a PhD, or are awaiting its award, in a relevant area (Theoretical/Computational Physics or Chemistry), strong expertise in the area of electronic structure theory development, implementation, and an appropriate publication record. The successful applicant will be expected to work within a collaborative theory group, and actively contribute to a variety of methodological developments, including stochastic, perturbative and embedding techniques.

The salary will be paid at Grade 6, £32,600 to £38,896 per annum, plus £2,323 per annum London Allowance.

This will be a fixed term contract for 2 years.

The selection process will include competency based questions and a panel interview.

For an informal discussion to find out more about the role please contact Dr George Booth at

Closing date: 21 September 2016

Applications can be made via:

For more information, or if you have questions about this role, please contact: Dr George Booth, Email:

Computational Biology PhD in Paris

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Tenure track position in computational physics in Vienna

The University of Vienna invites applications for a tenure track position at the Faculty of Physics in the field of Computational Physics. The Faculty of Physics is currently active in five main research areas (see The successful candidate is expected to strengthen the research and teaching profile of the Faculty in the field of computational physics. Successful candidates have an outstanding research record or show exceptional promise in the area of computational condensed matter physics with an emphasis on the statistical mechanics of soft matter, complex fluids, magnetic materials or biophysical systems. Outstanding candidates in related fields may also be considered. The advertised position is a tenure track position: within the first two years of employment the University of Vienna may offer a "qualification agreement" if the scientific performance of the employee suggests that the required qualification can be reached. This agreement is connected with the title of "Assistant Professor". If the goals of the "qualification agreement" are met, the employment (initially limited to a period of 6 years) will be made permanent and the employee will be promoted to "Associate Professor". Via a further competitive procedure as stipulated in the University's Statutes, Associate Professors can be directly promoted to Full Professor. Deadline for applications: 1 April 2016. Employment will start as soon as possible. For further information see: here

Five PhD fellowships in molecular modelling SNS Pisa

Scuola Normale Superiore in Pisa invites applications for five PhD positions in the field of Molecular Modelling. Deadline for application March 15 (spring session) and August 30 (fall session) 2016. More information available at

The President of Ireland Future Research Leaders Programme

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Post-doctoral Fellowship at Nanogune on first-principles materials

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Post-doc opportunity at CentraleSupelec (former Ecole Centrale Paris, France) in Numerical Method for Quantum Chemistry and Physics.

The Laboratory "Structure, Properties and Modeling of Solids Modeling" is a joint research unit between the Ecole Centrale Paris and CNRS. One of our goals is to discover materials of the future in key areas such as energy, electronics and health. Our strength is to work both on the exploration of new compounds, new developments, but also on the characterization of advanced structural and functional properties of produced materials. Another important objective is to develop new investigation tools for a better experimental and theoretical understanding of matter from a sub-atomic scale up to a scale of several hundred microns. Our laboratory is at the border between chemistry and physics, so it naturally develops an interdisciplinary approach. SPMS laboratory enjoys a leading academic setting within the CentraleSupélec engineering school in the University Paris Saclay.

Partial description of our activities can be found at Within SPMS lab, our group is active in modelling electron densities and electron density properties in molecules and crystals either by means of ab initio computing methods (Gaussian09 or CRYSTAL14 code) or by refinement of quantum theoretical models against experimental X-ray and neutron scattering data. Other experimental methods are also considered. We offer a 12 to 18 months post-doc position to help develop new efficient means to reconstruct a One electron Reduced Density Matrix from experimental data. The candidate is expected to master efficient computer coding (Fortran, C++) together with knowledge of numerical methods adapted to quantum chemistry. He would ideally hold a PhD degree in applied mathematics, theoretical physics or chemistry. Please send application with a CV and recommendation letter to: Surface mail:
Prof. Jean-Michel Gillet
SPMS laboratory
Grande Voie des Vignes
92295 Chatenay-Malabry

Tenure-Track Assistant Professor towards Associate Professor in the domain of molecular dynamics and modeling in the Department of Fundamental Oncology

UNIL and the University Medical Centre of Lausanne (CHUV), the second largest university hospital in Switzerland, together with the Federal Institute of Technology of Lausanne (EPFL), have selected Oncology and Immune Engineering as areas of high priority. The three institutions have jointly built an integrated Cancer Centre in Lausanne ( LICR), focused on personalised therapy, clinical innovation and translational research. To reinforce the fundamental and clinical translational research, we are seeking outstanding candidates with recognised expertise in Molecular Dynamics and Modeling applied to computer-aided protein engineering and drug design. More information available here.

Large-scale quantum chemistry simulations of organic photovoltaics

This is a 4-year PhD project in the Skylaris research group at University of Southampton, co-funded by EPSRC Centre for Doctoral Training, University of Southampton and Merck. It is due to start in September 2015 and is open to applicants from EU countries. More information: