ERRORS IN FREE-ENERGY PERTURBATION CALCULATIONS DUE TO NEGLECTING THE CONFORMATIONAL VARIATION OF ATOMIC CHARGES

被引：38

作者：

REYNOLDS, CA

ESSEX, JW

RICHARDS, WG

机构：

[1] UNIV OXFORD,OXFORD CTR MOLEC SCI,OXFORD OX1 3QZ,ENGLAND

[2] UNIV OXFORD,PHYS CHEM LAB,OXFORD OX1 3QZ,ENGLAND

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 199卷 / 3-4期

关键词：

D O I：

10.1016/0009-2614(92)80115-R

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：

There is much concern about the accuracy of free-energy perturbation calculations. Here we have investigated the problem of ignoring the conformational variation of atomic charges by calculating the difference in the free energy of hydration between ethanol and propanol and comparing the results obtained for conformationally transferable charges with those obtained using conventional atomic charges and experiment. The results show that the common practice of ignoring the conformational variation of atomic charges may lead to serious errors which can dominate over all other errors.

引用

页码：257 / 260

页数：4

共 16 条

[1]

BEVERIDGE DL, 1989, ANNU REV BIOPHYS BIO, V18, P431, DOI 10.1146/annurev.biophys.18.1.431

[2] The solubility of non-electrolytes Part I The free energy of hydration of some aliphatic alcohols [J].