Literature DB >> 26073187

Solvation thermodynamics of organic molecules by the molecular integral equation theory: approaching chemical accuracy.

Ekaterina L Ratkova1,2, David S Palmer2,3, Maxim V Fedorov2,4.   

Abstract

Year:  2015        PMID： 26073187     DOI： 10.1021/cr5000283

Source DB:  PubMed          Journal:  Chem Rev        ISSN： 0009-2665            Impact factor:   60.622


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  23 in total

1.  Statistical Thermodynamics for Actin-Myosin Binding: The Crucial Importance of Hydration Effects.

Authors:  Hiraku Oshima; Tomohiko Hayashi; Masahiro Kinoshita
Journal:  Biophys J       Date:  2016-06-07       Impact factor: 4.033

2.  Predicting Site-Binding Modes of Ions and Water to Nucleic Acids Using Molecular Solvation Theory.

Authors:  George M Giambaşu; David A Case; Darrin M York
Journal:  J Am Chem Soc       Date:  2019-01-29       Impact factor: 15.419

3.  The SAMPL6 challenge on predicting aqueous pKa values from EC-RISM theory.

Authors:  Nicolas Tielker; Lukas Eberlein; Stefan Güssregen; Stefan M Kast
Journal:  J Comput Aided Mol Des       Date:  2018-08-02       Impact factor: 3.686

4.  Comparing Alchemical Free Energy Estimates to Experimental Values Based on the Ben-Naim Formula: How Much Agreement Can We Expect?

Authors:  T Ryan Rogers; Feng Wang
Journal:  J Phys Chem B       Date:  2020-01-23       Impact factor: 2.991

5.  Cation-Anion Interactions within the Nucleic Acid Ion Atmosphere Revealed by Ion Counting.

Authors:  Magdalena Gebala; George M Giambaşu; Jan Lipfert; Namita Bisaria; Steve Bonilla; Guangchao Li; Darrin M York; Daniel Herschlag
Journal:  J Am Chem Soc       Date:  2015-11-12       Impact factor: 15.419

6.  The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous pK a, and cyclohexane-water log D.

Authors:  Nicolas Tielker; Daniel Tomazic; Jochen Heil; Thomas Kloss; Sebastian Ehrhart; Stefan Güssregen; K Friedemann Schmidt; Stefan M Kast
Journal:  J Comput Aided Mol Des       Date:  2016-08-23       Impact factor: 3.686

7.  Extracting water and ion distributions from solution x-ray scattering experiments.

Authors:  Hung T Nguyen; Suzette A Pabit; Lois Pollack; David A Case
Journal:  J Chem Phys       Date:  2016-06-07       Impact factor: 3.488

8.  SAMPL5: 3D-RISM partition coefficient calculations with partial molar volume corrections and solute conformational sampling.

Authors:  Tyler Luchko; Nikolay Blinov; Garrett C Limon; Kevin P Joyce; Andriy Kovalenko
Journal:  J Comput Aided Mol Des       Date:  2016-09-01       Impact factor: 3.686

Review 9.  Accurate and rapid calculation of hydration free energy and its physical implication for biomolecular functions.

Authors:  Masahiro Kinoshita; Tomohiko Hayashi
Journal:  Biophys Rev       Date:  2020-03-17

10.  Lanthanides Report Calcium Sensor in the Vestibule of Ryanodine Receptor.

Authors:  Sándor Sárközi; István Komáromi; István Jóna; János Almássy
Journal:  Biophys J       Date:  2017-05-23       Impact factor: 4.033
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