Nonempirical calculations of a hydrated RNA duplex

被引：38

作者：

Hutter, J

Carloni, P

Parrinello, M

机构：

[1] MAX PLANCK INST FESTKORPERFORSCH,D-70569 STUTTGART,GERMANY

[2] IBM CORP,DIV RES,ZURICH RES LAB,CH-8803 RUSCHLIKON,SWITZERLAND

[3] UNIV FLORENCE,DEPT CHEM,I-50121 FLORENCE,ITALY

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1996年 / 118卷 / 36期

关键词：

D O I：

10.1021/ja9612209

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We have performed density functional theory based ab initio calculations on the crystal structure of sodium guanylyl-3'-5'-cytidine (GpC) nonahydrate. Our calculations are in good agreement with the experimentally determined X-ray structure. This is one of the first attempts to model ab initio nucleic acids in laboratory-realizable conditions. Comparison is also made with empirical force field based structure calculations.

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页码：8710 / 8712

页数：3

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