Literature DB >> 9902600

Direct entropy calculation from computer simulation of liquids.

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Abstract

Year:  1989        PMID： 9902600     DOI： 10.1103/physreva.40.3817

Source DB:  PubMed          Journal:  Phys Rev A Gen Phys        ISSN： 0556-2791


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  33 in total

1.  Motifs for molecular recognition exploiting hydrophobic enclosure in protein-ligand binding.

Authors:  Tom Young; Robert Abel; Byungchan Kim; Bruce J Berne; Richard A Friesner
Journal:  Proc Natl Acad Sci U S A       Date:  2007-01-04       Impact factor: 11.205

2.  Extraction of configurational entropy from molecular simulations via an expansion approximation.

Authors:  Benjamin J Killian; Joslyn Yundenfreund Kravitz; Michael K Gilson
Journal:  J Chem Phys       Date:  2007-07-14       Impact factor: 3.488

3.  Role of the active-site solvent in the thermodynamics of factor Xa ligand binding.

Authors:  Robert Abel; Tom Young; Ramy Farid; Bruce J Berne; Richard A Friesner
Journal:  J Am Chem Soc       Date:  2008-02-12       Impact factor: 15.419

4.  Structural origin of enhanced slow dynamics near a wall in glass-forming systems.

Authors:  Keiji Watanabe; Takeshi Kawasaki; Hajime Tanaka
Journal:  Nat Mater       Date:  2011-05-29       Impact factor: 43.841

Review 5.  Relationship between Solvation Thermodynamics from IST and DFT Perspectives.

Authors:  Ronald M Levy; Di Cui; Bin W Zhang; Nobuyuki Matubayasi
Journal:  J Phys Chem B       Date:  2017-02-28       Impact factor: 2.991

6.  Bond orientational order in liquids: Towards a unified description of water-like anomalies, liquid-liquid transition, glass transition, and crystallization: Bond orientational order in liquids.

Authors:  Hajime Tanaka
Journal:  Eur Phys J E Soft Matter       Date:  2012-10-31       Impact factor: 1.890

7.  Grid inhomogeneous solvation theory: hydration structure and thermodynamics of the miniature receptor cucurbit[7]uril.

Authors:  Crystal N Nguyen; Tom Kurtzman Young; Michael K Gilson
Journal:  J Chem Phys       Date:  2012-07-28       Impact factor: 3.488

8.  Hierarchy of anomalies in the two-dimensional Mercedes-Benz model of water.

Authors:  Tomaz Urbic; Ken A Dill
Journal:  Phys Rev E       Date:  2018-09-11       Impact factor: 2.529

9.  Estimation of Solvation Entropy and Enthalpy via Analysis of Water Oxygen-Hydrogen Correlations.

Authors:  Camilo Velez-Vega; Daniel J J McKay; Tom Kurtzman; Vibhas Aravamuthan; Robert A Pearlstein; José S Duca
Journal:  J Chem Theory Comput       Date:  2015-10-21       Impact factor: 6.006

10.  Estimating absolute configurational entropies of macromolecules: the minimally coupled subspace approach.

Authors:  Ulf Hensen; Oliver F Lange; Helmut Grubmüller
Journal:  PLoS One       Date:  2010-02-23       Impact factor: 3.240
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