Literature DB >> 19222200

On the performance of continuum solvation methods. A comment on "Universal approaches to solvation modeling".

Andreas Klamt1, Benedetta Mennucci, Jacopo Tomasi, Vincenzo Barone, Carles Curutchet, Modesto Orozco, F Javier Luque.   

Abstract

In a recent Account, Cramer and Truhlar presented a comparison between the SM8 method and standard versions of other continuum solvation models implemented in widely available quantum mechanical programs. In that Account, the SM8 model was found to lead to "considerably smaller errors for aqueous and nonaqueous free energies of solvation for neutrals, cations, and anions, with particularly good performance for nonaqueous data". Here, we demonstrate that competing solvation methods are indeed as accurate as the SM8 method, if they are applied with the same rigor.

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Year:  2009        PMID: 19222200     DOI: 10.1021/ar800187p

Source DB:  PubMed          Journal:  Acc Chem Res        ISSN: 0001-4842            Impact factor:   22.384


  20 in total

1.  The SAMPL2 blind prediction challenge: introduction and overview.

Authors:  Matthew T Geballe; A Geoffrey Skillman; Anthony Nicholls; J Peter Guthrie; Peter J Taylor
Journal:  J Comput Aided Mol Des       Date:  2010-05-09       Impact factor: 3.686

2.  Blind prediction test of free energies of hydration with COSMO-RS.

Authors:  Andreas Klamt; Michael Diedenhofen
Journal:  J Comput Aided Mol Des       Date:  2010-04-10       Impact factor: 3.686

3.  Molecular basis of intramolecular electron transfer in proteins during radical-mediated oxidations: computer simulation studies in model tyrosine-cysteine peptides in solution.

Authors:  Ariel A Petruk; Silvina Bartesaghi; Madia Trujillo; Darío A Estrin; Daniel Murgida; Balaraman Kalyanaraman; Marcelo A Marti; Rafael Radi
Journal:  Arch Biochem Biophys       Date:  2012-05-26       Impact factor: 4.013

4.  Prediction of free energies of hydration with COSMO-RS on the SAMPL3 data set.

Authors:  Jens Reinisch; Andreas Klamt; Michael Diedenhofen
Journal:  J Comput Aided Mol Des       Date:  2012-05-13       Impact factor: 3.686

5.  Prediction of free energies of hydration with COSMO-RS on the SAMPL4 data set.

Authors:  Jens Reinisch; Andreas Klamt
Journal:  J Comput Aided Mol Des       Date:  2014-01-14       Impact factor: 3.686

6.  Prediction of cyclohexane-water distribution coefficients with COSMO-RS on the SAMPL5 data set.

Authors:  Andreas Klamt; Frank Eckert; Jens Reinisch; Karin Wichmann
Journal:  J Comput Aided Mol Des       Date:  2016-07-26       Impact factor: 3.686

7.  Infinite dilution activity coefficient from SMD calculations: accuracy and performance for predicting liquid-liquid equilibria.

Authors:  Fernando M Lisboa; Josefredo R Pliego
Journal:  J Mol Model       Date:  2018-02-14       Impact factor: 1.810

8.  Prediction of the n-octanol/water partition coefficients in the SAMPL6 blind challenge from MST continuum solvation calculations.

Authors:  William J Zamora; Silvana Pinheiro; Kilian German; Clara Ràfols; Carles Curutchet; F Javier Luque
Journal:  J Comput Aided Mol Des       Date:  2019-11-27       Impact factor: 3.686

9.  The cytotoxic potential of cationic triangulenes against tumour cells.

Authors:  Euphemia Leung; Lisa I Pilkington; Mohinder M Naiya; David Barker; Ayesha Zafar; Chatchakorn Eurtivong; Jóhannes Reynisson
Journal:  Medchemcomm       Date:  2019-08-21       Impact factor: 3.597

10.  Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical Method.

Authors:  Gerhard König; Ye Mei; Frank C Pickard; Andrew C Simmonett; Benjamin T Miller; John M Herbert; H Lee Woodcock; Bernard R Brooks; Yihan Shao
Journal:  J Chem Theory Comput       Date:  2015-12-11       Impact factor: 6.006

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