CHARMM-GUI CECAM School
Molecular modeling and simulation play important roles in biomedical and material research as they provide molecular-level insight into the underlying mechanisms of molecular functions that are difficult to elucidate only with experiments. Current state-of-the-art molecular simulations and force fields (FFs) have been broadly tested and are sufficiently accurate to reproduce experimental results and guide new experiments with testable hypotheses. However, as larger spatial scales, longer time scales, and higher levels of realism become possible and necessary, the generation of realistic molecular systems becomes a major obstacle, even for the experts. In addition to the reproducibility of simulation outcomes, the grand challenges are: how to effectively use simulation techniques for practical problems (for experts) and how to lower the entry barrier for their use (for non-experts). CHARMM-GUI (http://www.charmm-gui.org) has, in the past 14 years, been trying to address these challenges by providing a web-based graphical user interface (GUI) to interactively build complex biomolecular systems and prepare input files for state-of-the-art molecular simulations using CHARMM, NAMD, GROMACS, AMBER, GENESIS, TINKER, LAMMPS, Desmond, and OpenMM.
Stefan Boresch (University of Vienna) - Organiser
Matthieu Chavent (IPBS) - Organiser
Emanuele Paci (University of Leeds) - Organiser
Wonpil Im (Lehigh University) - Organiser