Works matching IS 0920654X AND DT 2016 AND VI 30 AND IP 11

Results: 17

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.

Published in:

Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 989, doi. 10.1007/s10822-016-9936-x

By:

König, Gerhard;
Pickard, Frank;
Huang, Jing;
Simmonett, Andrew;
Tofoleanu, Florentina;
Lee, Juyong;
Prasad, Samarjeet;
Jones, Michael;
Shao, Yihan;
Brooks, Bernard;
Dral, Pavlo;
Thiel, Walter

Publication type:

Article

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

Published in:

Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 959, doi. 10.1007/s10822-016-9927-y

By:

Klamt, Andreas;
Eckert, Frank;
Reinisch, Jens;
Wichmann, Karin

Publication type:

Article

Extended solvent-contact model approach to blind SAMPL5 prediction challenge for the distribution coefficients of drug-like molecules.

Published in:

Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 1019, doi. 10.1007/s10822-016-9928-x

By:

Chung, Kee-Choo;
Park, Hwangseo

Publication type:

Article

The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous p K , and cyclohexane-water log D.

Published in:

Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 1035, doi. 10.1007/s10822-016-9939-7

By:

Tielker, Nicolas;
Tomazic, Daniel;
Heil, Jochen;
Kast, Stefan;
Kloss, Thomas;
Ehrhart, Sebastian;
Güssregen, Stefan;
Schmidt, K.

Publication type:

Article

Predicting cyclohexane/water distribution coefficients for the SAMPL5 challenge using MOSCED and the SMD solvation model.

Published in:

Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 1007, doi. 10.1007/s10822-016-9945-9

By:

Diaz-Rodriguez, Sebastian;
Bozada, Samantha;
Phifer, Jeremy;
Paluch, Andrew

Publication type:

Article

SAMPL5: 3D-RISM partition coefficient calculations with partial molar volume corrections and solute conformational sampling.

Published in:

Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 1115, doi. 10.1007/s10822-016-9947-7

By:

Blinov, Nikolay;
Kovalenko, Andriy;
Luchko, Tyler;
Limon, Garrett;
Joyce, Kevin

Publication type:

Article

Prediction of cyclohexane-water distribution coefficients for the SAMPL5 data set using molecular dynamics simulations with the OPLS-AA force field.

Published in:

Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 1045, doi. 10.1007/s10822-016-9949-5

By:

Beckstein, Oliver;
Kenney, Ian;
Iorga, Bogdan

Publication type:

Article

Predicting water-to-cyclohexane partitioning of the SAMPL5 molecules using dielectric balancing of force fields.

Published in:

Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 1059, doi. 10.1007/s10822-016-9950-z

By:

Paranahewage, S.;
Fennell, Christopher;
Gierhart, Cassidy

Publication type:

Article

Calculation of distribution coefficients in the SAMPL5 challenge from atomic solvation parameters and surface areas.

Published in:

Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 1079, doi. 10.1007/s10822-016-9951-y

By:

Santos-Martins, Diogo;
Fernandes, Pedro;
Ramos, Maria

Publication type:

Article

Blind prediction of cyclohexane-water distribution coefficients from the SAMPL5 challenge.

Published in:

Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 927, doi. 10.1007/s10822-016-9954-8

By:

Mobley, David;
Bannan, Caitlin;
Burley, Kalistyn;
Chiu, Michael;
Shirts, Michael;
Gilson, Michael

Publication type:

Article

Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and p K corrections.

Published in:

Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 1087, doi. 10.1007/s10822-016-9955-7

By:

König, Gerhard;
Pickard, Frank;
Tofoleanu, Florentina;
Lee, Juyong;
Simmonett, Andrew;
Brooks, Bernard;
Shao, Yihan;
Ponder, Jay

Publication type:

Article

Prediction of cyclohexane-water distribution coefficient for SAMPL5 drug-like compounds with the QMPFF3 and ARROW polarizable force fields.

Published in:

Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 977, doi. 10.1007/s10822-016-9958-4

By:

Kamath, Ganesh;
Kurnikov, Igor;
Fain, Boris;
Leontyev, Igor;
Illarionov, Alexey;
Butin, Oleg;
Olevanov, Michael;
Pereyaslavets, Leonid

Publication type:

Article

Adapting the semi-explicit assembly solvation model for estimating water-cyclohexane partitioning with the SAMPL5 molecules.

Published in:

Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 1067, doi. 10.1007/s10822-016-9961-9

By:

Dill, Ken;
Brini, Emiliano;
Paranahewage, S.;
Fennell, Christopher

Publication type:

Article

Partition coefficients for the SAMPL5 challenge using transfer free energies.

Published in:

Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 1129, doi. 10.1007/s10822-016-9964-6

By:

Jones, Michael;
Brooks, Bernard;
Wilson, Angela

Publication type:

Article

Measuring experimental cyclohexane-water distribution coefficients for the SAMPL5 challenge.

Published in:

Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 945, doi. 10.1007/s10822-016-9971-7

By:

Rustenburg, Ariën;
Dancer, Justin;
Lin, Baiwei;
Ortwine, Daniel;
Feng, Jianwen;
Mobley, David;
Chodera, John

Publication type:

Article

Blinded predictions of distribution coefficients in the SAMPL5 challenge.

Published in:

Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 1101, doi. 10.1007/s10822-016-9969-1

By:

Bosisio, Stefano;
Mey, Antonia;
Michel, Julien

Publication type:

Article

All-atom/coarse-grained hybrid predictions of distribution coefficients in SAMPL5.

Published in:

Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 969, doi. 10.1007/s10822-016-9926-z

By:

Genheden, Samuel;
Essex, Jonathan

Publication type:

Article