Targeting biomolecular flexibility with metadynamics

被引：111

作者：

Leone, Vanessa ^{[1
,2
,3
,4
]}

Marinelli, Fabrizio ^{[1
,2
,3
,4
]}

Carloni, Paolo ^{[1
,2
,3
,5
]}

Parrinello, Michele ^{[6
]}

机构：

[1] SISSA, Int Sch Adv Studies, I-34014 Trieste, Italy

[2] DEMOCRITOS, Trieste, Italy

[3] Italian Inst Technol, Trieste, Italy

[4] Max Planck Inst Biophys, Theoret Mol Biophys Grp, D-6000 Frankfurt, Germany

[5] FZ Juelich, German Res Sch Simulat Sci, Julich, Germany

[6] ETH, Dept Chem & Appl Biosci, CH-6900 Lugano, Switzerland

来源：

CURRENT OPINION IN STRUCTURAL BIOLOGY | 2010年 / 20卷 / 02期

关键词：

FREE-ENERGY LANDSCAPE; MOLECULAR-DYNAMICS; SELECTIVITY FILTER; MEAN FORCE; PROTEIN; MECHANISM; ANTIBIOTICS; SIMULATION; INSIGHTS; RECOGNITION;

D O I：

10.1016/j.sbi.2010.01.011

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Metadynamics calculations allow investigating structure, plasticity, and energetics in a variety of biological processes spanning from molecular docking to protein folding. Recent theoretical developments have led to applications to increasingly complex systems and processes stepping up the biological relevance of the problem solved. Here, after summarizing recent technical advances and applications, we give a perspective of the method as a tool for enzymology and for the prediction of NMR and other spectroscopic data.

引用

页码：148 / 154

页数：7

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