Hydrodynamic modeling of diffusion tensor properties of flexible molecules.
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.
Barone
Vincenzo
V
Dipartimento di Chimica and INSTM-Village, Università di Napoli Federico II Complesso Universitario di Monte Sant'Angelo, Via Cintia, I-80126 Napoli, Italy. baronev@unina.it
Zerbetto
Mirco
M
Polimeno
Antonino
A