Ontology highlight
ABSTRACT:
SUBMITTER: Li Z
PROVIDER: S-EPMC2344158 | biostudies-literature | 2008 Feb
REPOSITORIES: biostudies-literature
Li Zhenyu Z Yu Haibo H Zhuang Wei W Mukamel Shaul S
Chemical physics letters 20080201 1-3
Molecular dynamics (MD) simulations are performed for N-methylamide (NMA) in water at 300 K with different force fields. Compared to the three all-atom force fields (CHARMM22, AMBER03, and OPLS-AA), the united-atom force field (GROMOS96) predicts a broader distribution of the peptide OCNH dehedral angle. A map constructed by fitting the npi* and pipi* transition energies as quadratic functions of the NMA geometric variables is used to simulate the excitation energy fluctuations. GROMOS96 predict ...[more]