Molecular electrostatic potentials by systematic molecular fragmentation

被引：13
|
作者：
Reid, David M. [1 ]
Collins, Michael A. [1 ]
机构：
[1] Australian Natl Univ, Res Sch Chem, Canberra, ACT 0200, Australia
来源：
JOURNAL OF CHEMICAL PHYSICS | 2013年 / 139卷 / 18期
关键词：
QUANTUM-MECHANICAL CALCULATION; GROUND-STATE ENERGIES; WATER CLUSTERS; ACCURATE CALCULATIONS; TAILORING APPROACH; ORGANIC-MOLECULES; DISORDERED WATER; ORBITAL METHODS; BASIS-SETS; FRACTIONATION;
D O I：
10.1063/1.4827020
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：
A simple method is presented for estimating the molecular electrostatic potential in and around molecules using systematic molecular fragmentation. This approach estimates the potential directly from the electron density. The accuracy of the method is established for a set of organic molecules and ions. The utility of the approach is demonstrated by estimating the binding energy of a water molecule in an internal cavity in the protein ubiquitin. (C) 2013 AIP Publishing LLC.
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页数：8
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