Significance of Molecular Dynamics Simulations for Life Sciences

被引：34
|
作者：
Karplus, Martin [1 ,2 ]
Lavery, Richard [3 ]
机构：
[1] Harvard Univ, Dept Chem & Chem Biol, Cambridge, MA 02138 USA
[2] Univ Strasbourg, ISIS, F-67000 Strasbourg, France
[3] Univ Lyon 1, IBCP, CNRS UMR 5086, F-69367 Lyon, France
来源：
ISRAEL JOURNAL OF CHEMISTRY | 2014年 / 54卷 / 8-9期
关键词：
computational chemistry; molecular dynamics; molecular simulations; nucleic acids; proteins; FREE-ENERGY; CONFORMATIONAL-CHANGE; MECHANICAL STABILITY; COMPUTER-SIMULATION; POLYPEPTIDE-CHAIN; ENZYME CATALYSIS; OXYANION HOLE; B-DNA; A-I; PROTEIN;
D O I：
10.1002/ijch.201400074
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
This article illustrates by examples the limited acceptance by biologists of predictions made with molecular dynamics simulations of biomolecules. Its purpose is to increase the awareness of biologists of the contribution that simulations can make to our understanding of biomolecule function.
引用
收藏
页码：1042 / 1051
页数：10
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