Empirical Force Fields for Mechanistic Studies of Chemical Reactions in Proteins

被引：0

作者：

Das, A. K. ^{[1
]}

Meuwly, M. ^{[1
]}

机构：

[1] Univ Basel, Basel, Switzerland

来源：

COMPUTATIONAL APPROACHES FOR STUDYING ENZYME MECHANISM, PT A | 2016年 / 577卷

关键词：

MOLECULAR-DYNAMICS SIMULATIONS; POTENTIAL-ENERGY SURFACES; ALKYL FUNCTIONAL-GROUP; ALKANE MOLECULES; LIGAND-BINDING; NITRIC-OXIDE; GEMINATE RECOMBINATION; MACROMOLECULAR ENERGY; TRUNCATED HEMOGLOBIN; ATOMISTIC SIMULATION;

D O I：

10.1016/bs.mie.2016.05.045

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

Following chemical reactions in atomistic detail is one of the most challenging aspects of current computational approaches to chemistry. In this chapter the application of adiabatic reactive MD (ARMD) and its multistate version (MS-ARMD) are discussed. Both methods allow to study bond-breaking and bond-forming processes in chemical and biological processes. Particular emphasis is put on practical aspects for applying the methods to investigate the dynamics of chemical reactions. The chapter closes with an outlook of possible generalizations of the methods discussed.

引用

页码：31 / 55

页数：25

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