Chemical reactivity studied by hybrid QM/MM methods

被引：66

作者：

Hillier, IH ^{[1
]}

机构：

[1] Univ Manchester, Dept Chem, Manchester M13 9PL, Lancs, England

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1999年 / 463卷 / 1-2期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1016/S0166-1280(98)00391-1

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Recent advances in the use of hybrid quantum mechanical/molecular mechanical methods to model condensed phase structure and reactivity are described. The inclusion of polarisation of the molecular mechanics region is achieved by the use of a fluctuating charge model and is used to develop an approach to solvation. The prediction of reaction pathways for enzyme catalysed reactions is illustrated by studies of amide hydrolysis by the enzyme papain. An embedded cluster model to describe the interaction of substrates with the Bronsted acid site of zeolites is described which utilises an electrostatic field obtained from calculations of the full periodic structure. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：45 / 52

页数：8

共 30 条

[1] COMPUTER-SIMULATION AND ANALYSIS OF THE REACTION PATHWAY OF TRIOSEPHOSPHATE ISOMERASE [J].

BASH, PA ;

FIELD, MJ ;

DAVENPORT, RC ;

PETSKO, GA ;

RINGE, D ;

KARPLUS, M .

BIOCHEMISTRY, 1991, 30 (24) :5826-5832

[2] COMPUTATIONAL STUDIES OF ACID SITES IN ZSM-5 - DEPENDENCE ON CLUSTER SIZE [J].

BRAND, HV ;

CURTISS, LA ;

ITON, LE .

JOURNAL OF PHYSICAL CHEMISTRY, 1992, 96 (19) :7725-7732

[3] A solvation model using a hybrid quantum mechanical/molecular mechanical potential with fluctuating solvent charges [J].

Bryce, RA ;

Buesnel, R ;

Hillier, IH ;

Burton, NA .

CHEMICAL PHYSICS LETTERS, 1997, 279 (5-6) :367-371

[4] A molecular dynamics study of the conformation of the alanine dipeptide in aqueous solution using a quantum mechanical potential [J].

Buesnel, R ;

Hillier, IH ;

Masters, AJ .

MOLECULAR PHYSICS, 1997, 90 (05) :787-792

[5] UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY [J].

CAR, R ;

PARRINELLO, M .

PHYSICAL REVIEW LETTERS, 1985, 55 (22) :2471-2474

[6] PREDICTED PROTON AFFINITIES OF H3SIO-, H3SIOH, H3SIOSIH3, AND H3SIOALH3- [J].

CURTISS, LA ;

BRAND, H ;

NICHOLAS, JB ;

ITON, LE .

CHEMICAL PHYSICS LETTERS, 1991, 184 (1-3) :215-220

[7] BINDING OF CHLOROMETHYL KETONE SUBSTRATE ANALOGS TO CRYSTALLINE PAPAIN [J].

DRENTH, J ;

KALK, KH ;

SWEN, HM .

BIOCHEMISTRY, 1976, 15 (17) :3731-3738

[8] H-1-NMR CHEMICAL-SHIFT AND INTRINSIC ACIDITY OF HYDROXYL-GROUPS - AB-INITIO CALCULATIONS ON CATALYTICALLY ACTIVE-SITES AND GAS-PHASE MOLECULES [J].

FLEISCHER, U ;

KUTZELNIGG, W ;

BLEIBER, A ;

SAUER, J .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1993, 115 (17) :7833-7838

[9]

FRISCH MJ, 1995, GAUSSIAN 94 REV D 1

[10] Toward a molecular orbital derived empirical potential for liquid simulations [J].

Gao, JL .

JOURNAL OF PHYSICAL CHEMISTRY B, 1997, 101 (04) :657-663

← 1 2 3 →