EVENTO
New Interaction Parameters for common organic chemical functions in the GROMOS force field
Tipo de evento: Seminário LNCC
A new parameter set is developed in the context of the GROMOS force field, that combines reoptimized parameters for the most common organic chemical functions with the current biomolecular force field version (53A6) for all other functions. The new parameter set is obtained by optimization of simulated pure-liquid properties, namely the density and enthalpy of vaporization, as well as solvation properties, namely the free energies of solvation in water and in cyclohexane, against experimental data for selected representative organic compounds. The simultaneous refinement of atomic charges and Lennard-Jones interaction parameters against the four mentioned types of properties provides a single parameter set for the simulation of both liquid and biomolecular systems. The new parameter set has been tested in the context of simulations of liquids, synthetic polymers, lipid bilayers and peptides.
Data Início: 30/07/2012 Hora: 14:00 Data Fim: Hora: 15:30
Local: LNCC - Laboratório Nacional de Computação Ciêntifica - Auditorio A
Comitê Organizador: Bruno Araújo Cautiero Horta - Pontifícia Universidade Católica do Rio de Janeiro - PUC-Rio -
