Hydrodynamic modeling of diffusion tensor properties of flexible molecules Export

@article{citeulike:3032502, abstract = {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. {\copyright} 2008 Wiley Periodicals, Inc. J Comput Chem, 2008}, address = {Dipartimento di Chimica and INSTM-Village, Universit\`{a} di Napoli ldquoFederico IIrdquo Complesso Universitario di Monte Sant'Angelo, Via Cintia, I-80126 Napoli, Italy; Dipartimento di Scienze Chimiche and INSTM-Village, Universit\`{a} degli Studi di Padova Via Marzolo 1, I-35131 Padova, Italy}, author = {Barone, Vincenzo and Zerbetto, Mirco and Polimeno, Antonino}, citeulike-article-id = {3032502}, citeulike-linkout-0 = {http://dx.doi.org/10.1002/jcc.21007}, citeulike-linkout-1 = {http://www3.interscience.wiley.com/cgi-bin/abstract/119230742/ABSTRACT}, doi = {10.1002/jcc.21007}, journal = {Journal of Computational Chemistry}, keywords = {ab-initio, diffusion, epr, liouville, spectra}, number = {9999}, pages = {NA+}, posted-at = {2009-02-23 11:06:53}, priority = {2}, title = {Hydrodynamic modeling of diffusion tensor properties of flexible molecules}, url = {http://dx.doi.org/10.1002/jcc.21007}, volume = {9999}, year = {2008} }

TY - JOUR ID - citeulike:3032502 L3 - citeulike-article-id:3032502 N2 - 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, 2008 IS - 9999 JF - Journal of Computational Chemistry AD - Dipartimento di Chimica and INSTM-Village, Università di Napoli ldquoFederico IIrdquo Complesso Universitario di Monte Sant'Angelo, Via Cintia, I-80126 Napoli, Italy; Dipartimento di Scienze Chimiche and INSTM-Village, Università degli Studi di Padova Via Marzolo 1, I-35131 Padova, Italy TI - Hydrodynamic modeling of diffusion tensor properties of flexible molecules VL - 9999 SP - NA KW - ab-initio KW - diffusion KW - epr KW - liouville KW - spectra AU - Barone, Vincenzo AU - Zerbetto, Mirco AU - Polimeno, Antonino PY - 2008/// UR - http://dx.doi.org/10.1002/jcc.21007 ER -