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Hydrodynamic modeling of diffusion tensor properties of flexible molecules
Author(s) -
Barone Vincenzo,
Zerbetto Mirco,
Polimeno Antonino
Publication year - 2008
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21007
Subject(s) - degrees of freedom (physics and chemistry) , computation , scaling , tensor (intrinsic definition) , statistical physics , diffusion , range (aeronautics) , computer science , molecule , classical mechanics , physics , materials science , thermodynamics , algorithm , mathematics , geometry , quantum mechanics , composite material
We present a computationally efficient implementation of hydrodynamic modeling for the evaluation of diffusion tensors of molecules with internal degrees of freedom, adapted to take into account information from linear scaling computations of solvent accessible surfaces implemented in the framework of last generation continuum solvent models. Torsional angles are taken also explicitly into account, while retaining correct hydrodynamic interactions. A comparison with literature data is presented to prove the effectiveness of the approach for a wide range of molecular dimensions and solvent environments. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2009