Literature DB >> 22581451

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

Jens Reinisch1, Andreas Klamt, Michael Diedenhofen.   

Abstract

The COSMO-RS method has been used for the prediction of free energies of hydration on the dataset of 36 chlorinated ethanes, biphenyls and dioxins considered in the SAMPL3 challenge. Straight application of the latest version of the COSMOtherm software yields an overall predictive accuracy of 1.05 kcal/mol (RMSE). The predictions for the chlorinated ethanes and dioxins are much better with 0.40 and 0.49 kcal/mol RMSE, respectively. The predictions for the chlorinated biphenyls show a systematic shift of approximately 1 kcal/mol, but the large RMSE of 1.59 kcal/mol mainly arises from two exceptional outliers. Possible reasons for this observation are discussed.

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Year:  2012        PMID： 22581451     DOI： 10.1007/s10822-012-9576-8

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


  5 in total

1.  Prediction of hydration free energies for aliphatic and aromatic chloro derivatives using molecular dynamics simulations with the OPLS-AA force field.

Authors:  Oliver Beckstein; Bogdan I Iorga
Journal:  J Comput Aided Mol Des       Date:  2011-12-21       Impact factor: 3.686

2.  The SAMPL3 blind prediction challenge: transfer energy overview.

Authors:  Matthew T Geballe; J Peter Guthrie
Journal:  J Comput Aided Mol Des       Date:  2012-04-03       Impact factor: 3.686

3.  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

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

Authors:  Andreas Klamt; Benedetta Mennucci; Jacopo Tomasi; Vincenzo Barone; Carles Curutchet; Modesto Orozco; F Javier Luque
Journal:  Acc Chem Res       Date:  2009-04-21       Impact factor: 22.384

5.  Prediction of the free energy of hydration of a challenging set of pesticide-like compounds.

Authors:  Andreas Klamt; Frank Eckert; Michael Diedenhofen
Journal:  J Phys Chem B       Date:  2009-04-09       Impact factor: 2.991
  5 in total
  5 in total

1.  Predicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4.

Authors:  Gerhard König; Frank C Pickard; Ye Mei; Bernard R Brooks
Journal:  J Comput Aided Mol Des       Date:  2014-02-07       Impact factor: 3.686

2.  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

3.  Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge.

Authors:  Gerhard König; Frank C Pickard; Jing Huang; Andrew C Simmonett; Florentina Tofoleanu; Juyong Lee; Pavlo O Dral; Samarjeet Prasad; Michael Jones; Yihan Shao; Walter Thiel; Bernard R Brooks
Journal:  J Comput Aided Mol Des       Date:  2016-08-30       Impact factor: 3.686

4.  An efficient protocol for obtaining accurate hydration free energies using quantum chemistry and reweighting from molecular dynamics simulations.

Authors:  Frank C Pickard; Gerhard König; Andrew C Simmonett; Yihan Shao; Bernard R Brooks
Journal:  Bioorg Med Chem       Date:  2016-08-22       Impact factor: 3.641

5.  Absolute binding free energy calculations of CBClip host-guest systems in the SAMPL5 blind challenge.

Authors:  Juyong Lee; Florentina Tofoleanu; Frank C Pickard; Gerhard König; Jing Huang; Ana Damjanović; Minkyung Baek; Chaok Seok; Bernard R Brooks
Journal:  J Comput Aided Mol Des       Date:  2016-09-27       Impact factor: 3.686
  5 in total

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