Improvement and analysis of computational methods for prediction of residual dipolar couplings

被引:32
作者
Berlin, Konstantin [1 ,2 ]
O'Leary, Dianne P. [2 ,3 ]
Fushman, David [1 ,3 ]
机构
[1] Univ Maryland, Dept Chem & Biochem, Ctr Biomol Struct & Org, College Pk, MD 20742 USA
[2] Univ Maryland, Dept Comp Sci, College Pk, MD 20742 USA
[3] Univ Maryland, Inst Adv Comp Studies, College Pk, MD 20742 USA
关键词
Residual dipolar coupling; Alignment tensor; Ab initio prediction; PALES; PROTEIN-STRUCTURE; CYANOVIRIN-N; NMR; ALIGNMENT; ORIENTATION; VALIDATION; REFINEMENT; VOLUME; GELS;
D O I
10.1016/j.jmr.2009.07.028
中图分类号
Q5 [生物化学];
学科分类号
071010 ; 081704 ;
摘要
We describe a new, computationally efficient method for computing the molecular alignment tensor based on the Molecular shape. The increase in speed is achieved by re-expressing the problem as one of numerical integration, rather than a simple uniform sampling (as in the PALES method), and by using a convex hull rather than a detailed representation of the surface of a molecule. This method is applicable to bicelles, PEG/hexanol, and other alignment media that can be modeled by steric restrictions introduced by a planar barrier. This method is used to further explore and compare various representations of protein shape by an equivalent ellipsoid. We also examine the accuracy of the alignment tensor and residual dipolar couplings (RDC) prediction using various ab initio methods. We separately quantify the inaccuracy in RDC prediction caused by the inaccuracy in the orientation and in the magnitude of the alignment tensor, Concluding that orientation accuracy is much more important in accurate prediction of RDCs. (C) 2009 Elsevier Inc. All rights reserved.
引用
收藏
页码:25 / 33
页数:9
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