Empirical force field for the simulation of a class of chromophores in a photosynthetic center

被引：3

作者：

Ceccarelli, M

Procacci, P

Marchi, M

机构：

[1] Ecole Normale Super Lyon, CECAM, F-69364 Lyon, France

[2] Univ Cagliari, Dipartimento Sci Fis, INFM, I-09124 Cagliari, Italy

[3] Univ Florence, Dipartimento Chim, Lab Spettroscopia Mol, I-50121 Florence, Italy

[4] CEA, Ctr Etud Saclay, DSV, DBCM,Sect Biophys Prot & Membranes, F-91191 Gif Sur Yvette, France

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2001年 / 20卷 / 3-4期

关键词：

D O I：

10.1016/S0927-0256(00)00189-0

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present the results of the parametrization of the AMBER molecular mechanical force field for simulating Bacteriochlorophylls (BChls) and Bacteriopheophytins (BPhs). Ab initio Density Functional Theory (DFT) calculations on fragments and the entire chromophores in their gas-phase have been used to obtain a new set of force field parameters which are able to reproduce static properties and vibrational frequencies of the chromophores. Molecular dynamics (MD) simulations of crystalline BPh and BChl have been performed to test our intramolecular parameterization as well as the non-bonded parameters. (C) 2001 Elsevier Science B.V. All rights reserved.

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收藏

页码：318 / 324

页数：7

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