On the application of simple explicit water models to the simulations of biomolecules

AUTOR(ES)

Guimarães, Cristiano Ruch Werneck, Barreiro, Gabriela, Oliveira, César Augusto Fernandes de, Alencastro, Ricardo Bicca de

FONTE

Brazilian Journal of Physics

DATA DE PUBLICAÇÃO

2004-03

RESUMO

Computer simulations of biomolecular systems have achieved a significant importance in science as they provide information regarding structure, dynamics, and energetics of biomolecules that are inaccessible to experimental measuring techniques. In this work, some important aspects of the simulation of biomolecular systems are described. An overview of the most popular protein force fields, simple explicit water models for the simulation of liquid water, and different approaches to treat the boundaries of the system is presented. Also, studies conducted in our group illustrating successful simulations of three biomolecules (thrombin, L-type calcium channel and human Cytomegalovirus protease) through the application of simple explicit water models combined with protein force fields are discussed.

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