DFT-based molecular dynamics as a new tool for computational biology: First applications and perspective

被引：19

作者：

Andreoni, W ^{[1
]}

Curioni, A ^{[1
]}

Mordasini, T ^{[1
]}

机构：

[1] IBM Corp, Div Res, Zurich Res Lab, CH-8803 Ruschlikon, Switzerland

来源：

IBM JOURNAL OF RESEARCH AND DEVELOPMENT | 2001年 / 45卷 / 3-4期

关键词：

D O I：

10.1147/rd.453.0397

中图分类号：

TP3 [计算技术、计算机技术];

学科分类号：

0812 ;

摘要：

Static and molecular dynamics (MD) calculations based on density-functional theory (DFT) are emerging as a valuable means for simulations in the field of biology, especially when coupled with classical simulations. In this contribution, we point out the strengths as well as the limitations of the DFT-MD method, and its possible use to complement existing approaches. Recent applications to systems of biochemical and pharmacological interest are discussed, and an outline is given of steps to be taken regarding future calculations.

引用

页码：397 / 407

页数：11

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