Literature DB >> 19102559

Closed-form expressions of the chemical potential for integral equation closures with certain bridge functions.

Stefan M Kast, Thomas Kloss.   

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Year:  2008        PMID： 19102559     DOI： 10.1063/1.3041709

Source DB:  PubMed          Journal:  J Chem Phys        ISSN： 0021-9606            Impact factor:   3.488


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  20 in total

1.  Prediction of tautomer ratios by embedded-cluster integral equation theory.

Authors:  Stefan M Kast; Jochen Heil; Stefan Güssregen; K Friedemann Schmidt
Journal:  J Comput Aided Mol Des       Date:  2010-03-30       Impact factor: 3.686

2.  Accurate small and wide angle x-ray scattering profiles from atomic models of proteins and nucleic acids.

Authors:  Hung T Nguyen; Suzette A Pabit; Steve P Meisburger; Lois Pollack; David A Case
Journal:  J Chem Phys       Date:  2014-12-14       Impact factor: 3.488

3.  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

4.  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

5.  Ion counting from explicit-solvent simulations and 3D-RISM.

Authors:  George M Giambaşu; Tyler Luchko; Daniel Herschlag; Darrin M York; David A Case
Journal:  Biophys J       Date:  2014-02-18       Impact factor: 4.033

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

9.  Simple electrolyte solutions: comparison of DRISM and molecular dynamics results for alkali halide solutions.

Authors:  In Suk Joung; Tyler Luchko; David A Case
Journal:  J Chem Phys       Date:  2013-01-28       Impact factor: 3.488

10.  Small molecule hydration energy and entropy from 3D-RISM.

Authors:  J Johnson; D A Case; T Yamazaki; S Gusarov; A Kovalenko; T Luchko
Journal:  J Phys Condens Matter       Date:  2016-07-01       Impact factor: 2.333
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