Volume 28, Issue 3

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March 2014

Special Issue: SAMPL4: Blinded prediction of host-guest binding, hydration free energies, and HIV-1 integrase inhibition: Part 1 of 2: HYDRATION

Issue Editor:

David L Mobley

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15 articles in this issue

Blind prediction of solvation free energies from the SAMPL4 challenge
David L. Mobley
Karisa L. Wymer
J. Peter Guthrie
OriginalPaper 11 March 2014 Pages: 135 - 150
SAMPL4, a blind challenge for computational solvation free energies: the compounds considered
J. Peter Guthrie
OriginalPaper 06 April 2014 Pages: 151 - 168
Prediction of free energies of hydration with COSMO-RS on the SAMPL4 data set
Jens Reinisch
Andreas Klamt
OriginalPaper 14 January 2014 Pages: 169 - 173
Extended solvent-contact model approach to SAMPL4 blind prediction challenge for hydration free energies
Hwangseo Park
OriginalPaper 20 February 2014 Pages: 175 - 186
Extensive all-atom Monte Carlo sampling and QM/MM corrections in the SAMPL4 hydration free energy challenge
Samuel Genheden
Ana I. Cabedo Martinez
Jonathan W. Essex
OriginalPaper 01 February 2014 Pages: 187 - 200
SAMPL4 & DOCK3.7: lessons for automated docking procedures
Ryan G. Coleman
Teague Sterling
Dahlia R. Weiss
OriginalPaper 11 February 2014 Pages: 201 - 209
Predicting hydration free energies with chemical accuracy: the SAMPL4 challenge
Lars Sandberg
OriginalPaper 19 February 2014 Pages: 211 - 219
Testing and validation of the Automated Topology Builder (ATB) version 2.0: prediction of hydration free enthalpies
Katarzyna B. Koziara
Martin Stroet
Alan E. Mark
OriginalPaper 30 January 2014 Pages: 221 - 233
Prediction of hydration free energies for the SAMPL4 data set with the AMOEBA polarizable force field
Francesco Manzoni
Pär Söderhjelm
OriginalPaper 01 March 2014 Pages: 235 - 244
Predicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4
Gerhard König
Frank C. Pickard IV
Bernard R. Brooks
OriginalPaper 07 February 2014 Pages: 245 - 257
Testing the semi-explicit assembly model of aqueous solvation in the SAMPL4 challenge
Libo Li
Ken A. Dill
Christopher J. Fennell
OriginalPaper 29 January 2014 Pages: 259 - 264
Prediction of hydration free energies for the SAMPL4 diverse set of compounds using molecular dynamics simulations with the OPLS-AA force field
Oliver Beckstein
Anaïs Fourrier
Bogdan I. Iorga
OriginalPaper 21 February 2014 Pages: 265 - 276
The SAMPL4 hydration challenge: evaluation of partial charge sets with explicit-water molecular dynamics simulations
Hari S. Muddana
Neil V. Sapra
Michael K. Gilson
OriginalPaper 30 January 2014 Pages: 277 - 287
Efficient calculation of SAMPL4 hydration free energies using OMEGA, SZYBKI, QUACPAC, and Zap TK
Benjamin A. Ellingson
Matthew T. Geballe
Anthony Nicholls
OriginalPaper Open access 16 March 2014 Pages: 289 - 298
Fast prediction of hydration free energies for SAMPL4 blind test from a classical density functional theory
Jia Fu
Yu Liu
Jianzhong Wu
OriginalPaper 13 March 2014 Pages: 299 - 304

Volume 28, Issue 3

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