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Calculation of analytical gradients of parameters of surface meshes on the molecular surfaces over atoms coordinates
surface meshes analytical gradients numerical gradients molecular surface primary rolling
2011/8/3
Abstract: The problem of finding of analytical gradients (derivatives over atoms coordinates) of solvation energies can be decomposed on two subtasks: at the first stage we search for parameters of th...
The enlarged surface meshes and normalization conditions for columns and rows of matrices for the method COSMO
electrostatics solvation energy enlarged surface meshes diagonal matrix element COSMO
2011/8/3
Abstract: In the earlier paper of Totrov and Abagyan normalization conditions for columns of PCM matrix have been found and the method of enlarged surface meshes have been developed. We have developed...