CABS-flex: server for fast simulation of protein structure fluctuations

被引：141

作者：

Jamroz, Michal ^{[1
]}

Kolinski, Andrzej ^{[1
]}

Kmiecik, Sebastian ^{[1
]}

机构：

[1] Univ Warsaw, Fac Chem, PL-02093 Warsaw, Poland

来源：

NUCLEIC ACIDS RESEARCH | 2013年 / 41卷 / W1期

关键词：

RELEVANT CONFORMATIONAL TRANSITIONS; WEB SERVER; STRUCTURE PREDICTION; MOLECULAR-DYNAMICS; REFINEMENT; MODELS; VIEW;

D O I：

10.1093/nar/gkt332

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：

The CABS-flex server (http://biocomp.chem.uw.edu.pl/CABSflex) implements CABS-model-based protocol for the fast simulations of near-native dynamics of globular proteins. In this application, the CABS model was shown to be a computationally efficient alternative to all-atom molecular dynamics-a classical simulation approach. The simulation method has been validated on a large set of molecular dynamics simulation data. Using a single input (user-provided file in PDB format), the CABS-flex server outputs an ensemble of protein models (in all-atom PDB format) reflecting the flexibility of the input structure, together with the accompanying analysis (residue mean-square-fluctuation profile and others). The ensemble of predicted models can be used in structure-based studies of protein functions and interactions.

引用

收藏

页码：W427 / W431

页数：5

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