A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations
JournalArticle (Originalarbeit in einer wissenschaftlichen Zeitschrift)
ID 3719791
Author(s) Hédin, Florent; El Hage, Krystel; Meuwly, Markus
Author(s) at UniBasel Meuwly, Markus
Year 2016
Title A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations
Journal Journal of Chemical Information and Modeling
Volume 56
Number 8
Pages / Article-Number 1479-1489
Abstract The quality of atomistic simulations depends decisively on the accuracy of the underlying energy function (force field). Of particular importance for condensed-phase properties are nonbonded interactions, including the electrostatic and Lennard-Jones terms. Permanent atomic multipoles (MTPs) are an extension to common point-charge (PC) representations in atomistic simulations. MTPs are commonly determined from and fitted to an ab initio Electrostatic Potential (ESP), and Lennard-Jones (LJ) parameters are obtained from comparison of experimental and computed observables using molecular dynamics (MD) simulations. For this a set of thermodynamic observables such as density, heat of vaporization, and hydration free energy is chosen, to which the parametrization is fitted. The current work introduces a comprehensive computing environment (Fitting Wizard (FW)) for optimizing nonbonded interactions for atomistic force fields of different qualities. The FW supports fitting of standard PC-based force fields and more physically motivated multipolar (MTP) force fields. A broader study including 20 molecules ranging from N-methyl-acetamide and benzene to halogenated benzenes, phenols, anilines, and pyridines yields a root mean squared deviation for hydration free energies of 0.36 kcal/mol over a range of 8 kcal/mol. It is furthermore shown that PC-based force fields are not necessarily inferior compared to MTP parametrizations depending on the molecule considered.
Publisher American Chemical Society
ISSN/ISBN 1549-9596 ; 1549-960X
edoc-URL http://edoc.unibas.ch/53181/
Full Text on edoc Available
Digital Object Identifier DOI 10.1021/acs.jcim.6b00280
PubMed ID http://www.ncbi.nlm.nih.gov/pubmed/27438992
ISI-Number WOS:000381899500008
Document type (ISI) Article

MCSS v5.8 PRO. 0.446 sec, queries - 0.000 sec ©Universität Basel  |  Impressum   |