Bond detectors for molecular dynamics simulations, Part I: Hydrogen bonds

被引：3
|
作者：
Stachowicz, Anna [1 ]
Korchowiec, Jacek [1 ]
机构：
[1] Jagiellonian Univ, K Guminski Dept Theoret Chem, Fac Chem, PL-30060 Krakow, Poland
来源：
JOURNAL OF COMPUTATIONAL CHEMISTRY | 2013年 / 34卷 / 26期
关键词：
molecular dynamics simulations; polarizable force-fields; reactivity criteria; charge sensitivity analysis; softness; hardness; Fukui function; polarization matrix; bond detectors; hydrogen bond; ENERGY DECOMPOSITION SCHEME; SELF-CONSISTENT CHARGE; FORCE-FIELD; MAXIMUM HARDNESS; ELECTRONEGATIVITY EQUALIZATION; MINIMUM POLARIZABILITY; CONFIGURATION METHOD; ELECTRON-DENSITY; ORBITAL ANALYSIS; PRINCIPLES;
D O I：
10.1002/jcc.23385
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Charge sensitivity analysis in AMBER force-field resolution has been used in quest for detectors of hydrogen bonds (HBs). The process of HB formation was investigated on ab initio classical trajectories (B3LYP/6-31G*) of different nucleobase pairs. Several charge sensitivities, namely: electronegativity, hardness, Fukui function (FF), and polarization matrix, were analyzed. The global and constrained equilibria were considered. It was demonstrated that FF indices and polarization matrix elements are good detectors of HB formation. (c) 2013 Wiley Periodicals, Inc.
引用
收藏
页码：2261 / 2269
页数：9
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