129 related articles for article (PubMed ID: 38189577)
1. Prediction of toluene/water partition coefficients of SAMPL9 compounds: comparison of the molecular dynamics force fields GAFF/RESP and GAFF/IPolQ-Mod + LJ-fit.
Sprick M; Raabe G
Phys Chem Chem Phys; 2024 Jan; 26(4):3126-3138. PubMed ID: 38189577
[TBL] [Abstract][Full Text] [Related]
2. GAFF/IPolQ-Mod+LJ-Fit: Optimized force field parameters for solvation free energy predictions.
Mecklenfeld A; Raabe G
ADMET DMPK; 2020; 8(3):274-296. PubMed ID: 35300308
[TBL] [Abstract][Full Text] [Related]
3. Comparison of RESP and IPolQ-Mod Partial Charges for Solvation Free Energy Calculations of Various Solute/Solvent Pairs.
Mecklenfeld A; Raabe G
J Chem Theory Comput; 2017 Dec; 13(12):6266-6274. PubMed ID: 29125770
[TBL] [Abstract][Full Text] [Related]
4. 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]
5. SAMPL9 blind predictions for toluene/water partition coefficients using nonequilibrium alchemical approaches.
Procacci P; Guarnieri G
J Chem Phys; 2023 Mar; 158(12):124117. PubMed ID: 37003748
[TBL] [Abstract][Full Text] [Related]
6. Prediction of toluene/water partition coefficients in the SAMPL9 blind challenge: assessment of machine learning and IEF-PCM/MST continuum solvation models.
Zamora WJ; Viayna A; Pinheiro S; Curutchet C; Bisbal L; Ruiz R; Ràfols C; Luque FJ
Phys Chem Chem Phys; 2023 Jul; 25(27):17952-17965. PubMed ID: 37376995
[TBL] [Abstract][Full Text] [Related]
7. The SAMPL4 hydration challenge: evaluation of partial charge sets with explicit-water molecular dynamics simulations.
Muddana HS; Sapra NV; Fenley AT; Gilson MK
J Comput Aided Mol Des; 2014 Mar; 28(3):277-87. PubMed ID: 24477800
[TBL] [Abstract][Full Text] [Related]
8. Calculating Partition Coefficients of Small Molecules in Octanol/Water and Cyclohexane/Water.
Bannan CC; Calabró G; Kyu DY; Mobley DL
J Chem Theory Comput; 2016 Aug; 12(8):4015-24. PubMed ID: 27434695
[TBL] [Abstract][Full Text] [Related]
9. Solvation Free Energy Calculation Using a Fixed-Charge Model: Implicit and Explicit Treatments of the Polarization Effect.
Jia X; Li P
J Phys Chem B; 2019 Feb; 123(5):1139-1148. PubMed ID: 30628452
[TBL] [Abstract][Full Text] [Related]
10. Assessment of GAFF2 and OPLS-AA General Force Fields in Combination with the Water Models TIP3P, SPCE, and OPC3 for the Solvation Free Energy of Druglike Organic Molecules.
Vassetti D; Pagliai M; Procacci P
J Chem Theory Comput; 2019 Mar; 15(3):1983-1995. PubMed ID: 30694667
[TBL] [Abstract][Full Text] [Related]
11. Development and test of highly accurate endpoint free energy methods. 3: partition coefficient prediction using a Poisson-Boltzmann method combined with a solvent accessible surface area model for SAMPL challenges.
Niu T; He X; Han F; Wang L; Wang J
Phys Chem Chem Phys; 2023 Dec; 26(1):85-94. PubMed ID: 38053433
[TBL] [Abstract][Full Text] [Related]
12. Properties of Organic Liquids when Simulated with Long-Range Lennard-Jones Interactions.
Fischer NM; van Maaren PJ; Ditz JC; Yildirim A; van der Spoel D
J Chem Theory Comput; 2015 Jul; 11(7):2938-44. PubMed ID: 26575731
[TBL] [Abstract][Full Text] [Related]
13. Solvation Free Energy Calculations: The Combination between the Implicitly Polarized Fixed-charge Model and the Reference Potential Strategy.
Jia X
J Comput Chem; 2019 Dec; 40(32):2801-2809. PubMed ID: 31433076
[TBL] [Abstract][Full Text] [Related]
14. Partition coefficients of methylated DNA bases obtained from free energy calculations with molecular electron density derived atomic charges.
Lara A; Riquelme M; Vöhringer-Martinez E
J Comput Chem; 2018 Aug; 39(22):1728-1737. PubMed ID: 29752734
[TBL] [Abstract][Full Text] [Related]
15. Predicting octanol/water partition coefficients using molecular simulation for the SAMPL7 challenge: comparing the use of neat and water saturated 1-octanol.
Sabatino SJ; Paluch AS
J Comput Aided Mol Des; 2021 Oct; 35(10):1009-1024. PubMed ID: 34495430
[TBL] [Abstract][Full Text] [Related]
16. Blind prediction of toluene/water partition coefficients using COSMO-RS: results from the SAMPL9 challenge.
Nevolianis T; Ahmed RA; Hellweg A; Diedenhofen M; Leonhard K
Phys Chem Chem Phys; 2023 Nov; 25(46):31683-31691. PubMed ID: 37987036
[TBL] [Abstract][Full Text] [Related]
17. Temperature-dependent solubilities and mean ionic activity coefficients of alkali halides in water from molecular dynamics simulations.
Mester Z; Panagiotopoulos AZ
J Chem Phys; 2015 Jul; 143(4):044505. PubMed ID: 26233143
[TBL] [Abstract][Full Text] [Related]
18. Molecular dynamics simulations of peptide carboxylate hydration.
Liang T; Walsh TR
Phys Chem Chem Phys; 2006 Oct; 8(38):4410-9. PubMed ID: 17001408
[TBL] [Abstract][Full Text] [Related]
19. 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]
20. 1-Octanol/Water Partition Coefficients of n-Alkanes from Molecular Simulations of Absolute Solvation Free Energies.
Garrido NM; Queimada AJ; Jorge M; Macedo EA; Economou IG
J Chem Theory Comput; 2009 Sep; 5(9):2436-46. PubMed ID: 26616624
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
