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

共 50 条

[41] MECHANISTIC DESCRIPTION AND EXPERIMENTAL STUDIES OF ELECTROCHROMATOGRAPHY OF PROTEINS
BASAK, SK
LADISCH, MR
AICHE JOURNAL, 1995, 41 (11) : 2499 - 2507
[42] MECHANISTIC STUDIES OF THE REACTIONS OF AFLATOXIN EPOXIDES WITH DNA
IYER, RS
COLES, BF
HARRIS, TM
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1993, 205 : 13 - ORGN
[43] MECHANISTIC STUDIES INVOLVING SURFACE ORGANOMETALLIC REACTIONS
WHITESIDES, GM
LEE, TR
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1991, 201 : 1 - COLL
[44] Microcalorimetry as a tool in mechanistic studies of organic reactions
Thibblin, A
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2002, 15 (04) : 233 - 241
[45] Mechanistic studies on the reactions of ozone with aromatic compounds
Duffy, B
Treacy, J
Sidebottom, H
PROCEEDINGS OF EUROTRAC SYMPOSIUM '96 - TRANSPORT AND TRANSFORMATION OF POLLUTANTS IN THE TROPOSPHERE, VOL 2: EMISSIONS, DEPOSITION, LABORATORY WORK AND INSTRUMENTATION, 1997, : 595 - 598
[46] MECHANISTIC STUDIES OF GLYCOSYLATION REACTIONS FOR SYNTHESIS OF GLYCOCONJUGATES
GAREGG, PJ
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1993, 205 : 8 - CARB
[47] HIGH-RESOLUTION STUDIES OF THE EFFECTS OF MAGNETIC-FIELDS ON CHEMICAL-REACTIONS
HAMILTON, CA
HEWITT, JP
MCLAUCHLAN, KA
STEINER, UE
MOLECULAR PHYSICS, 1988, 65 (02) : 423 - 438
[48] Chemical Detail Force Fields for Mesogenic Molecules
Cacelli, Ivo
Cimoli, Antonella
De Gaetani, Luca
Prampolini, Giacomo
Tani, Alessandro
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2009, 5 (07) : 1865 - 1876
[49] Selenolate Anion as an Organocatalyst: Reactions and Mechanistic Studies
Trofymchuk, Oleksandra S.
Zheng, Zhipeng
Kurogi, Takashi
Mindiola, Daniel J.
Walsh, Patrick J.
ADVANCED SYNTHESIS & CATALYSIS, 2018, 360 (08) : 1685 - 1692
[50] MECHANISTIC STUDIES OF PHOTOINDUCED REACTIONS AT SEMICONDUCTOR SURFACES
RICHTER, LJ
CAVANAGH, RR
PROGRESS IN SURFACE SCIENCE, 1992, 39 (02) : 155 - 226

← 1 2 3 4 5 →