Literature DB >> 22148769

Excess free energy of liquids from molecular dynamics simulations. Application to water models.

J Hermans, A Pathiaseril, A Anderson.   

Abstract

Entities:  

Year:  1988        PMID: 22148769     DOI: 10.1021/ja00226a009

Source DB:  PubMed          Journal:  J Am Chem Soc        ISSN: 0002-7863            Impact factor:   15.419


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  9 in total

1.  Matching of additive and polarizable force fields for multiscale condensed phase simulations.

Authors:  Christopher M Baker; Robert B Best
Journal:  J Chem Theory Comput       Date:  2013-06-11       Impact factor: 6.006

2.  Potential energy functions for atomic-level simulations of water and organic and biomolecular systems.

Authors:  William L Jorgensen; Julian Tirado-Rives
Journal:  Proc Natl Acad Sci U S A       Date:  2005-05-03       Impact factor: 11.205

3.  Perspective: Alchemical free energy calculations for drug discovery.

Authors:  David L Mobley; Pavel V Klimovich
Journal:  J Chem Phys       Date:  2012-12-21       Impact factor: 3.488

4.  Robust Free Energy Perturbation Protocols for Creating Molecules in Solution.

Authors:  Israel Cabeza de Vaca; Ricardo Zarzuela; Julian Tirado-Rives; William L Jorgensen
Journal:  J Chem Theory Comput       Date:  2019-06-24       Impact factor: 6.006

5.  New theoretical method for rapid prediction of solvation free energy in water.

Authors:  Shuangliang Zhao; Zhehui Jin; Jianzhong Wu
Journal:  J Phys Chem B       Date:  2011-05-10       Impact factor: 2.991

6.  A simulation method for calculating the absolute entropy and free energy of fluids: application to liquid argon and water.

Authors:  Ronald P White; Hagai Meirovitch
Journal:  Proc Natl Acad Sci U S A       Date:  2004-06-14       Impact factor: 11.205

7.  Dielectric behavior for saline solutions from renormalized diagrammatically proper interaction site model theory.

Authors:  Kippi M Dyer; John S Perkyns; B Montgomery Pettitt
Journal:  J Phys Condens Matter       Date:  2016-08-22       Impact factor: 2.333

8.  Mechanism of OMP decarboxylation in orotidine 5'-monophosphate decarboxylase.

Authors:  Hao Hu; Amy Boone; Weitao Yang
Journal:  J Am Chem Soc       Date:  2008-10-08       Impact factor: 15.419

9.  Simulations of lipid bilayers using the CHARMM36 force field with the TIP3P-FB and TIP4P-FB water models.

Authors:  Fatima Sajadi; Christopher N Rowley
Journal:  PeerJ       Date:  2018-08-14       Impact factor: 2.984

  9 in total

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