Present and Future of Hybrid Quantum Chemical and Molecular Mechanical Simulations
CECAM-IT-SIMUL, Politecnico di Milano, Polo Territoriale di Lecco, Via G. Previati, 23900 Lecco
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POSTER FORMAT: A0 (portrait orientation) and A1 (either portrait or landscape) page sizes are acceptable. We will have the posters printed onsite for all participants. Details for uploading your poster file were sent by e-mail.
Hybrid QM/MM potentials that link quantum chemical (QC or QM) and molecular mechanical (MM) approaches are the archetypal example of a multi-scale method in molecular simulation and probably the most widely used. Although they were originally developed over 30 years ago in a biomacromolecular context to allow the simulation of chemical reactions in the complex environment of enzymes, they are now employed for studying processes in all types of molecular system, including solutions, materials and surfaces . There are also abundant available QM/MM implementations, each of which has their own strengths and weaknesses, including as examples CP2K , CPMD , NAMD , ORCA  and pDynamo [6,7].
Despite its relative maturity, research in the QM/MM area is still very active. For example, there are applications to a whole host of phenomena in addition to chemical reaction, including electron transfer [8,9], metals and metalloproteins [10,11], mechanochemistry , photochemistry [13,14], and tunneling . Likewise, developments in QM/MM algorithms are on-going, often in tandem with methodological advances in other areas. Examples include, but are not limited to: the use of different QC methods, from generic semi-empirical methods such as XTB , to various DFT and higher-level ab initio schemes, and machine-learning corrections [17,18]; advances in coupling of the QM region to the MM environment by employing electrostatics treated by multipolar expansions or by considering MM polarization ; the consideration of alternative MM representations, such as reactive force fields ; and the best way to employ QM/MM potentials with different sampling algorithms, such as those designed to study complex transitions and reactions . Finally, there are also substantial unresolved questions with so-called adaptative QM/MM algorithms in which the partitioning of atoms between QM and MM regions is allowed to vary [22,23], and with how to integrate QM/MM approaches with other multi-scale representations, such as coarse-grained and continuum schemes [24,25].
The aims of the workshop are to take stock of the state-of-the-art in the QM/MM area by bringing together as diverse a range of QM/MM practitioners as possible, both in experience and in domain, and to identify directions for future development and application. To do this the workshop will last three days and be structured into twelve sessions that incite dialog and exchange between the participants. In detail the sessions will be of the following types:
Three core sessions with invited speakers who have been selected to be representative of current QM/MM research. These include biomacromolecular applications, such as enzyme catalysis, solution studies, and simulations of materials and surfaces.
Three methods sessions that emphasize algorithmic developments and illustrate the available range of QM/MM implementations.
Five participatory sessions in which participants can, for example, present their own research, give demonstrations of techniques or software that they are developing, or talk about particular problems which they consider important or unresolved.
A final round table session in which there will be a discussion about the points and trends that have emerged during the workshop.
Guilherme Arantes (Universidade de São Paulo) - Organiser & speaker
Martin Field (CEA) - Organiser & speaker
Guido Raos (Politecnico di Milano) - Organiser
Ramon Crehuet (CSIC - Institute for Advanced Chemistry of Catalonia (IQAC)) - Organiser
Troy Wymore (Stony Brook University) - Organiser & speaker