Molecular dynamics simulations in biology, chemistry and physics

被引：0

作者：

Entel, P ^{[1
]}

Adeagbo, WA ^{[1
]}

Sugihara, M ^{[1
]}

Rollmann, G ^{[1
]}

Zayak, AT ^{[1
]}

Kreth, M ^{[1
]}

Kadau, K ^{[1
]}

机构：

[1] Univ Duisburg Essen, Inst Phys, D-47048 Duisburg, Germany

来源：

COMPUTATIONAL MATERIALS SCIENCE: FROM BASIC PRINCIPLES TO MATERIAL PROPERTIES | 2004年

关键词：

D O I：

暂无

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We review recent progress in understanding fundamental processes in biology, chemistry and physics on the basis of ab initio and molecular dynamics simulations. The first step of the visual process involving the excitation of bovine rhodopsin after absorption of light is taken as an example from biochemistry to demonstrate what is nowadays possible to simulate numerically. The act of freezing of water has recently been simulated, for the first time successfully, by scientists from chemistry. Martensitic transformation in bulk and nanophase materials, a typical and hitherto not completely solved problem from solid state physics, is used to illustrate the achievements of multimillion atoms simulations.

引用

页码：177 / 206

页数：30

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