152 related articles for article (PubMed ID: 27677751)
1. Blinded predictions of distribution coefficients in the SAMPL5 challenge.
Bosisio S; Mey AS; Michel J
J Comput Aided Mol Des; 2016 Nov; 30(11):1101-1114. PubMed ID: 27677751
[TBL] [Abstract][Full Text] [Related]
2. SAMPL5: 3D-RISM partition coefficient calculations with partial molar volume corrections and solute conformational sampling.
Luchko T; Blinov N; Limon GC; Joyce KP; Kovalenko A
J Comput Aided Mol Des; 2016 Nov; 30(11):1115-1127. PubMed ID: 27585474
[TBL] [Abstract][Full Text] [Related]
3. Predicting cyclohexane/water distribution coefficients for the SAMPL5 challenge using MOSCED and the SMD solvation model.
Diaz-Rodriguez S; Bozada SM; Phifer JR; Paluch AS
J Comput Aided Mol Des; 2016 Nov; 30(11):1007-1017. PubMed ID: 27565796
[TBL] [Abstract][Full Text] [Related]
4. Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK
Pickard FC; König G; Tofoleanu F; Lee J; Simmonett AC; Shao Y; Ponder JW; Brooks BR
J Comput Aided Mol Des; 2016 Nov; 30(11):1087-1100. PubMed ID: 27646286
[TBL] [Abstract][Full Text] [Related]
5. All-atom/coarse-grained hybrid predictions of distribution coefficients in SAMPL5.
Genheden S; Essex JW
J Comput Aided Mol Des; 2016 Nov; 30(11):969-976. PubMed ID: 27460060
[TBL] [Abstract][Full Text] [Related]
6. Prediction of cyclohexane-water distribution coefficients for the SAMPL5 data set using molecular dynamics simulations with the OPLS-AA force field.
Kenney IM; Beckstein O; Iorga BI
J Comput Aided Mol Des; 2016 Nov; 30(11):1045-1058. PubMed ID: 27581968
[TBL] [Abstract][Full Text] [Related]
7. Extended solvent-contact model approach to blind SAMPL5 prediction challenge for the distribution coefficients of drug-like molecules.
Chung KC; Park H
J Comput Aided Mol Des; 2016 Nov; 30(11):1019-1033. PubMed ID: 27448686
[TBL] [Abstract][Full Text] [Related]
8. 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.
König G; Pickard FC; Huang J; Simmonett AC; Tofoleanu F; Lee J; Dral PO; Prasad S; Jones M; Shao Y; Thiel W; Brooks BR
J Comput Aided Mol Des; 2016 Nov; 30(11):989-1006. PubMed ID: 27577746
[TBL] [Abstract][Full Text] [Related]
9. Assessing the accuracy of octanol-water partition coefficient predictions in the SAMPL6 Part II log P Challenge.
Işık M; Bergazin TD; Fox T; Rizzi A; Chodera JD; Mobley DL
J Comput Aided Mol Des; 2020 Apr; 34(4):335-370. PubMed ID: 32107702
[TBL] [Abstract][Full Text] [Related]
10. Blind prediction of cyclohexane-water distribution coefficients from the SAMPL5 challenge.
Bannan CC; Burley KH; Chiu M; Shirts MR; Gilson MK; Mobley DL
J Comput Aided Mol Des; 2016 Nov; 30(11):927-944. PubMed ID: 27677750
[TBL] [Abstract][Full Text] [Related]
11. The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous pK
Tielker N; Tomazic D; Heil J; Kloss T; Ehrhart S; Güssregen S; Schmidt KF; Kast SM
J Comput Aided Mol Des; 2016 Nov; 30(11):1035-1044. PubMed ID: 27554666
[TBL] [Abstract][Full Text] [Related]
12. Calculation of distribution coefficients in the SAMPL5 challenge from atomic solvation parameters and surface areas.
Santos-Martins D; Fernandes PA; Ramos MJ
J Comput Aided Mol Des; 2016 Nov; 30(11):1079-1086. PubMed ID: 27585473
[TBL] [Abstract][Full Text] [Related]
13. Measuring experimental cyclohexane-water distribution coefficients for the SAMPL5 challenge.
Rustenburg AS; Dancer J; Lin B; Feng JA; Ortwine DF; Mobley DL; Chodera JD
J Comput Aided Mol Des; 2016 Nov; 30(11):945-958. PubMed ID: 27718028
[TBL] [Abstract][Full Text] [Related]
14. Adapting the semi-explicit assembly solvation model for estimating water-cyclohexane partitioning with the SAMPL5 molecules.
Brini E; Paranahewage SS; Fennell CJ; Dill KA
J Comput Aided Mol Des; 2016 Nov; 30(11):1067-1077. PubMed ID: 27632227
[TBL] [Abstract][Full Text] [Related]
15. Blinded predictions of host-guest standard free energies of binding in the SAMPL5 challenge.
Bosisio S; Mey ASJS; Michel J
J Comput Aided Mol Des; 2017 Jan; 31(1):61-70. PubMed ID: 27503495
[TBL] [Abstract][Full Text] [Related]
16. Prediction of cyclohexane-water distribution coefficients with COSMO-RS on the SAMPL5 data set.
Klamt A; Eckert F; Reinisch J; Wichmann K
J Comput Aided Mol Des; 2016 Nov; 30(11):959-967. PubMed ID: 27460058
[TBL] [Abstract][Full Text] [Related]
17. Partition coefficients for the SAMPL5 challenge using transfer free energies.
Jones MR; Brooks BR; Wilson AK
J Comput Aided Mol Des; 2016 Nov; 30(11):1129-1138. PubMed ID: 27646287
[TBL] [Abstract][Full Text] [Related]
18. Prediction of cyclohexane-water distribution coefficient for SAMPL5 drug-like compounds with the QMPFF3 and ARROW polarizable force fields.
Kamath G; Kurnikov I; Fain B; Leontyev I; Illarionov A; Butin O; Olevanov M; Pereyaslavets L
J Comput Aided Mol Des; 2016 Nov; 30(11):977-988. PubMed ID: 27585472
[TBL] [Abstract][Full Text] [Related]
19. Predicting water-to-cyclohexane partitioning of the SAMPL5 molecules using dielectric balancing of force fields.
Paranahewage SS; Gierhart CS; Fennell CJ
J Comput Aided Mol Des; 2016 Nov; 30(11):1059-1065. PubMed ID: 27573982
[TBL] [Abstract][Full Text] [Related]
20. Prediction of octanol-water partition coefficients for the SAMPL6-[Formula: see text] molecules using molecular dynamics simulations with OPLS-AA, AMBER and CHARMM force fields.
Fan S; Iorga BI; Beckstein O
J Comput Aided Mol Des; 2020 May; 34(5):543-560. PubMed ID: 31960254
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]