Works matching IS 0920654X AND DT 2014 AND VI 28 AND IP 3

Results: 15

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

Published in:

Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 3, p. 245, doi. 10.1007/s10822-014-9708-4

By:

König, Gerhard;
Pickard, Frank;
Mei, Ye;
Brooks, Bernard

Publication type:

Article

The SAMPL4 hydration challenge: evaluation of partial charge sets with explicit-water molecular dynamics simulations.

Published in:

Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 3, p. 277, doi. 10.1007/s10822-014-9714-6

By:

Muddana, Hari;
Sapra, Neil;
Fenley, Andrew;
Gilson, Michael

Publication type:

Article

Efficient calculation of SAMPL4 hydration free energies using OMEGA, SZYBKI, QUACPAC, and Zap TK.

Published in:

Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 3, p. 289, doi. 10.1007/s10822-014-9720-8

By:

Ellingson, Benjamin;
Geballe, Matthew;
Wlodek, Stanislaw;
Bayly, Christopher;
Skillman, A.;
Nicholls, Anthony

Publication type:

Article

Extensive all-atom Monte Carlo sampling and QM/MM corrections in the SAMPL4 hydration free energy challenge.

Published in:

Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 3, p. 187, doi. 10.1007/s10822-014-9717-3

By:

Genheden, Samuel;
Cabedo Martinez, Ana;
Criddle, Michael;
Essex, Jonathan

Publication type:

Article

Testing the semi-explicit assembly model of aqueous solvation in the SAMPL4 challenge.

Published in:

Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 3, p. 259, doi. 10.1007/s10822-014-9712-8

By:

Li, Libo;
Dill, Ken;
Fennell, Christopher

Publication type:

Article

SAMPL4, a blind challenge for computational solvation free energies: the compounds considered.

Published in:

Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 3, p. 151, doi. 10.1007/s10822-014-9738-y

By:

Guthrie, J.

Publication type:

Article

Prediction of hydration free energies for the SAMPL4 diverse set of compounds using molecular dynamics simulations with the OPLS-AA force field.

Published in:

Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 3, p. 265, doi. 10.1007/s10822-014-9727-1

By:

Beckstein, Oliver;
Fourrier, Anaïs;
Iorga, Bogdan

Publication type:

Article

Extended solvent-contact model approach to SAMPL4 blind prediction challenge for hydration free energies.

Published in:

Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 3, p. 175, doi. 10.1007/s10822-014-9729-z

By:

Park, Hwangseo

Publication type:

Article

Testing and validation of the Automated Topology Builder (ATB) version 2.0: prediction of hydration free enthalpies.

Published in:

Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 3, p. 221, doi. 10.1007/s10822-014-9713-7

By:

Koziara, Katarzyna;
Stroet, Martin;
Malde, Alpeshkumar;
Mark, Alan

Publication type:

Article

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

Published in:

Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 3, p. 169, doi. 10.1007/s10822-013-9701-3

By:

Reinisch, Jens;
Klamt, Andreas

Publication type:

Article

SAMPL4 & DOCK3.7: lessons for automated docking procedures.

Published in:

Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 3, p. 201, doi. 10.1007/s10822-014-9722-6

By:

Coleman, Ryan;
Sterling, Teague;
Weiss, Dahlia

Publication type:

Article

Prediction of hydration free energies for the SAMPL4 data set with the AMOEBA polarizable force field.

Published in:

Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 3, p. 235, doi. 10.1007/s10822-014-9733-3

By:

Manzoni, Francesco;
Söderhjelm, Pär

Publication type:

Article

Predicting hydration free energies with chemical accuracy: the SAMPL4 challenge.

Published in:

Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 3, p. 211, doi. 10.1007/s10822-014-9725-3

By:

Sandberg, Lars

Publication type:

Article

Fast prediction of hydration free energies for SAMPL4 blind test from a classical density functional theory.

Published in:

Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 3, p. 299, doi. 10.1007/s10822-014-9730-6

By:

Fu, Jia;
Liu, Yu;
Wu, Jianzhong

Publication type:

Article

Blind prediction of solvation free energies from the SAMPL4 challenge.

Published in:

Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 3, p. 135, doi. 10.1007/s10822-014-9718-2

By:

Mobley, David;
Wymer, Karisa;
Lim, Nathan;
Guthrie, J.

Publication type:

Article