Literature DB >> 31637566

Application of the 3D-RISM-KH molecular solvation theory for DMSO as solvent.

Dipankar Roy1, Andriy Kovalenko2,3.   

Abstract

The molecular solvation theory in the form of the Three-Dimensional Reference Interaction Site Model (3D-RISM) with Kovalenko-Hirata (KH) closure relation is benchmarked for use with dimethyl sulfoxide (DMSO) as solvent for (bio)-chemical simulation within the framework of integral equation formalism. Several force field parameters have been tested to correctly reproduce solvation free energy in DMSO, ion solvation in DMSO, and DMSO coordination prediction. Our findings establish a united atom (UA) type parameterization as the best model of DMSO for use in 3D-RISM-KH theory based calculations.

Entities:  

Keywords:  3D-RISM-KH; DMSO; Force field validation; Ion coordination; Solvation free energy; Solvent coordination

Year:  2019        PMID： 31637566     DOI： 10.1007/s10822-019-00238-4

Source DB:  PubMed          Journal:  J Comput Aided Mol Des        ISSN： 0920-654X            Impact factor:   3.686


  18 in total

1.  Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections.

Authors:  Jeng-Da Chai; Martin Head-Gordon
Journal:  Phys Chem Chem Phys       Date:  2008-09-29       Impact factor: 3.676

2.  A molecular theory of liquid interfaces.

Authors:  Andriy Kovalenko; Fumio Hirata
Journal:  Phys Chem Chem Phys       Date:  2005-04-21       Impact factor: 3.676

3.  Communication: Accurate hydration free energies at a wide range of temperatures from 3D-RISM.

Authors:  Maksim Misin; Maxim V Fedorov; David S Palmer
Journal:  J Chem Phys       Date:  2015-03-07       Impact factor: 3.488

4.  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 5.  Dimethyl sulfoxide: an effective penetration enhancer for topical administration of NSAIDs.

Authors:  Karrie Marren
Journal:  Phys Sportsmed       Date:  2011-09       Impact factor: 2.241

6.  Nature of bonding and cooperativity in linear DMSO clusters: A DFT, AIM and NCI analysis.

Authors:  Natarajan Sathiyamoorthy Venkataramanan; Ambigapathy Suvitha
Journal:  J Mol Graph Model       Date:  2018-03-02       Impact factor: 2.518

7.  Why are dimethyl sulfoxide and dimethyl sulfone such good solvents?

Authors:  Timothy Clark; Jane S Murray; Pat Lane; Peter Politzer
Journal:  J Mol Model       Date:  2008-05-06       Impact factor: 1.810

8.  Predicting Accurate Solvation Free Energy in n-Octanol Using 3D-RISM-KH Molecular Theory of Solvation: Making Right Choices.

Authors:  Dipankar Roy; Nikolay Blinov; Andriy Kovalenko
Journal:  J Phys Chem B       Date:  2017-09-25       Impact factor: 2.991

9.  Acidity in DMSO from the embedded cluster integral equation quantum solvation model.

Authors:  Jochen Heil; Daniel Tomazic; Simon Egbers; Stefan M Kast
Journal:  J Mol Model       Date:  2014-03-25       Impact factor: 1.810

10.  Crystal structure of hexa-kis-(dimethyl sulfoxide-κO)manganese(II) diiodide.

Authors:  Mathias Glatz; Martina Schroffenegger; Matthias Weil; Karl Kirchner
Journal:  Acta Crystallogr E Crystallogr Commun       Date:  2016-06-10
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  2 in total

1.  Predicting PAMPA permeability using the 3D-RISM-KH theory: are we there yet?

Authors:  Dipankar Roy; Devjyoti Dutta; David S Wishart; Andriy Kovalenko
Journal:  J Comput Aided Mol Des       Date:  2021-01-04       Impact factor: 3.686

Review 2.  Biomolecular Simulations with the Three-Dimensional Reference Interaction Site Model with the Kovalenko-Hirata Closure Molecular Solvation Theory.

Authors:  Dipankar Roy; Andriy Kovalenko
Journal:  Int J Mol Sci       Date:  2021-05-11       Impact factor: 5.923
  2 in total

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