Computer simulation of the dynamics of biomolecular systems by the molecular dynamics technique yields the possibility of describing structure-energy-function relationships of biomolecular processes in terms of interactions at the atomic level. These interactions are generally described using an energy function or force field. Since 1980, successive parametrisations of the GROMOS (GROningen Molecular Simulation) force field have been used to simulate the behaviour of biomolecular systems, i.e. polypeptide folding, molecular complexation and partitioning. The basic philosophy of the GROMOS force field, its parametrisation procedure, and the problems met in force-field development will be discussed. Current developments in the methodology to efficiently calibrate force-field parameters, e.g. regarding inclusion of polarisability or derivation of supra-atomic or supra-molecular coarse-grained model parameters that are thermodynamically compatible with the corresponding fine-grained, atomic level ones, will be discussed. W.F. van Gunsteren et al., Angew. Chem. Int. Ed. 45 (2006) 4064-4094S. Riniker et al., Phys. Chem. Chem. Phys. 14 (2012) 12423-12430A.P.E. Kunz et al., J. Comput. Chem. 33 (2012) 340-353www.igc.ethz.ch and www.gromos.net

Force-field development for computer simulation of biomolecular systems: The GROMOS case

245th National Meeting (2013)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.