Document Detail

Simple liquid models with corrected dielectric constants.
MedLine Citation:
PMID:  22397577     Owner:  NLM     Status:  MEDLINE    
Molecular simulations often use explicit-solvent models. Sometimes explicit-solvent models can give inaccurate values for basic liquid properties, such as the density, heat capacity, and permittivity, as well as inaccurate values for molecular transfer free energies. Such errors have motivated the development of more complex solvents, such as polarizable models. We describe an alternative here. We give new fixed-charge models of solvents for molecular simulations--water, carbon tetrachloride, chloroform, and dichloromethane. Normally, such solvent models are parametrized to agree with experimental values of the neat liquid density and enthalpy of vaporization. Here, in addition to those properties, our parameters are chosen to give the correct dielectric constant. We find that these new parametrizations also happen to give better values for other properties, such as the self-diffusion coefficient. We believe that parametrizing fixed-charge solvent models to fit experimental dielectric constants may provide better and more efficient ways to treat solvents in computer simulations.
Christopher J Fennell; Libo Li; Ken A Dill
Related Documents :
23943637 - Joint haplotype phasing and genotype calling of multiple individuals using haplotype in...
23245527 - Associations of adult physical activity with perceived safety and police-recorded crime...
23664347 - Prediction of urinary nitrogen and urinary urea nitrogen excretion by lactating dairy c...
22584227 - Influences of skull segmentation inaccuracies on eeg source analysis.
24865977 - Regionalized lca-based optimization of building energy supply: method and case study fo...
18374277 - A link between neuroscience and informatics: large-scale modeling of memory processes.
Publication Detail:
Type:  Journal Article; Research Support, N.I.H., Extramural     Date:  2012-03-21
Journal Detail:
Title:  The journal of physical chemistry. B     Volume:  116     ISSN:  1520-5207     ISO Abbreviation:  J Phys Chem B     Publication Date:  2012 Jun 
Date Detail:
Created Date:  2012-06-15     Completed Date:  2012-11-05     Revised Date:  2013-08-14    
Medline Journal Info:
Nlm Unique ID:  101157530     Medline TA:  J Phys Chem B     Country:  United States    
Other Details:
Languages:  eng     Pagination:  6936-44     Citation Subset:  IM    
Laufer Center for Physical and Quantitative Biology, Stony Brook University, Stony Brook, New York 11794, USA.
Export Citation:
APA/MLA Format     Download EndNote     Download BibTex
MeSH Terms
Carbon Tetrachloride / chemistry*
Chloroform / chemistry*
Methylene Chloride / chemistry*
Models, Molecular
Molecular Dynamics Simulation*
Solvents / chemistry
Static Electricity
Water / chemistry*
Grant Support
Reg. No./Substance:
0/Solvents; 56-23-5/Carbon Tetrachloride; 67-66-3/Chloroform; 75-09-2/Methylene Chloride; 7732-18-5/Water

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine

Previous Document:  Ovarian stimulation in women with high and normal body mass index: GnRH agonist versus GnRH antagoni...
Next Document:  The Effect of Dose Rate on the Frequency of Specific-Locus Mutations Induced in Mouse Spermatogonia ...