New Interaction Parameters for Oxygen Compounds in the GROMOS Force Field: Improved Pure-Liquid and Solvation Properties for Alcohols, Ethers, Aldehydes, Ketones, Carboxylic Acids, and Esters-Reference-Cited by-同舟云学术

New Interaction Parameters for Oxygen Compounds in the GROMOS Force Field: Improved Pure-Liquid and Solvation Properties for Alcohols, Ethers, Aldehydes, Ketones, Carboxylic Acids, and Esters

Published:2011-03-25 Issue:4 Volume:7 Page:1016-1031
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Horta Bruno A. C.¹,Fuchs Patrick F. J.²³⁴,van Gunsteren Wilfred F.¹,Hünenberger Philippe H.¹

Affiliation:

1. Laboratory of Physical Chemistry, ETH Zürich, CH-8093 Zürich, Switzerland

2. INSERM UMR-S665, DSIMB, Paris, France

3. Université Paris-Diderot, UFR Sciences du Vivant, Paris, France

4. Institut National de Transfusion Sanguine, Paris, France

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct1006407

Reference95 articles.

1. Computer Simulation of Molecular Dynamics: Methodology, Applications, and Perspectives in Chemistry

2. Biomolecular Modeling: Goals, Problems, Perspectives

3. Simulating the Physical World

4. Molecular dynamics with coupling to an external bath

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