Sérgio F. Sousa represented BioSIM at the CECAM Workshop “Beyond point charges: novel electrostatic developments in force fields” that took place at the CECAM Headquarters, in EPFL, Lausanne, Switzerland between December 16 and 18, with a talk entitled “Simulating biomolecules with MD and QM/MM models with fixed vs polarizable charges: evolve or wait?”
This CECAM workshop addressed the known limitations of additive fixed point-charge electrostatics and discussed specifically when and how more sophisticated energy functions are best applied. It brought together developers of these new physical models and users of the key simulation force fields (AMOEBA, CHARMM-DRUDE, SIBFA, NEMO, GEM, GROMOS) to answer these questions.
