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最小分子表面及其应用（新概念、新论文）
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Minimal Molecular Surfaces (MMS, 最小分子表面) is a novel concept for the theoretical modeling of biomolecules. The MMS can be viewed as a result of the surface free energy minimization when an apolar molecule, such as protein, DNA or RNA is immersed in a polar solvent. Based on the theory of differential geometry, the MMS is created via the mean curvature inimization of molecular hypersurface functions. A detailed numerical algorithm is presented for the practical generation of MMSs. Extensive numerical experiments, including those with internal and open cavities, are carried out to demonstrated the proposed concept and algorithms. The proposed MMS is typically free of geometric singularities. Application of the MMS to the electrostatic analysis is considered for a set of twenty six proteins. J Comput Chem 29: 380–391, 2008 作者： P. W. BATES G. W. WEI SHAN ZHAO Department of Mathematics, Michigan State University, Michigan 48824 Department of Electrical and Computer Engineering, Michigan State University, Michigan 48824 Department of Mathematics, University of Alabama, Albama 35487 [ Last edited by csfn on 2008-1-12 at 16:51 ] |
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