Minimal molecular surfaces and their applications Export

@article{Bates:2007, abstract = {This article presents a novel concept, the minimal molecular surface (MMS), 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 minimization 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.}, author = {Bates, P. W. and Wei, G. W. and Zhao, G.}, citeulike-article-id = {1428586}, citeulike-linkout-0 = {http://dx.doi.org/10.1002/jcc.20796}, journal = {Journal of Computational Chemistry}, keywords = {computational\_geometry, electrostatics, solvation}, posted-at = {2007-07-02 13:18:46}, priority = {0}, title = {Minimal molecular surfaces and their applications}, url = {http://dx.doi.org/10.1002/jcc.20796}, year = {in press} }

TY - JOUR ID - Bates:2007 L3 - citeulike-article-id:1428586 N2 - This article presents a novel concept, the minimal molecular surface (MMS), 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 minimization 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. JF - Journal of Computational Chemistry TI - Minimal molecular surfaces and their applications KW - computational_geometry KW - electrostatics KW - solvation AU - Bates, PW AU - Wei, GW AU - Zhao, G PY - in press/// UR - http://dx.doi.org/10.1002/jcc.20796 ER -