Blind prediction of cyclohexane–water distribution coefficients from the SAMPL5 challenge
出版年份 2016 全文链接
标题
Blind prediction of cyclohexane–water distribution coefficients from the SAMPL5 challenge
作者
关键词
SAMPL, Distribution coefficient, Blind challenge, Free energy, Alchemical, Molecular simulation
出版物
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
Volume 30, Issue 11, Pages 927-944
出版商
Springer Nature
发表日期
2016-09-27
DOI
10.1007/s10822-016-9954-8
参考文献
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注意：仅列出部分参考文献，下载原文获取全部文献信息。- Using MD Simulations To Calculate How Solvents Modulate Solubility
- (2016) Shuai Liu et al. Journal of Chemical Theory and Computation
- Calculating Partition Coefficients of Small Molecules in Octanol/Water and Cyclohexane/Water
- (2016) Caitlin C. Bannan et al. Journal of Chemical Theory and Computation
- Blinded predictions of host-guest standard free energies of binding in the SAMPL5 challenge
- (2016) Stefano Bosisio et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- 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
- (2016) Gerhard König et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Partition coefficients for the SAMPL5 challenge using transfer free energies
- (2016) Michael R. Jones et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK a corrections
- (2016) Frank C. Pickard et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- All-atom/coarse-grained hybrid predictions of distribution coefficients in SAMPL5
- (2016) Samuel Genheden et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Prediction of cyclohexane-water distribution coefficients with COSMO-RS on the SAMPL5 data set
- (2016) Andreas Klamt et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Predicting cyclohexane/water distribution coefficients for the SAMPL5 challenge using MOSCED and the SMD solvation model
- (2016) Sebastian Diaz-Rodriguez et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Extended solvent-contact model approach to blind SAMPL5 prediction challenge for the distribution coefficients of drug-like molecules
- (2016) Kee-Choo Chung et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Predicting water-to-cyclohexane partitioning of the SAMPL5 molecules using dielectric balancing of force fields
- (2016) S. Shanaka Paranahewage et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Calculation of distribution coefficients in the SAMPL5 challenge from atomic solvation parameters and surface areas
- (2016) Diogo Santos-Martins et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Prediction of cyclohexane-water distribution coefficients for the SAMPL5 data set using molecular dynamics simulations with the OPLS-AA force field
- (2016) Ian M. Kenney et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- SAMPL5: 3D-RISM partition coefficient calculations with partial molar volume corrections and solute conformational sampling
- (2016) Tyler Luchko et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Prediction of cyclohexane-water distribution coefficient for SAMPL5 drug-like compounds with the QMPFF3 and ARROW polarizable force fields
- (2016) Ganesh Kamath et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Adapting the semi-explicit assembly solvation model for estimating water-cyclohexane partitioning with the SAMPL5 molecules
- (2016) Emiliano Brini et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous pK a, and cyclohexane–water log D
- (2016) Nicolas Tielker et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Predicting Partition Coefficients with a Simple All-Atom/Coarse-Grained Hybrid Model
- (2015) Samuel Genheden Journal of Chemical Theory and Computation
- Guidelines for the analysis of free energy calculations
- (2015) Pavel V. Klimovich et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Box size effects are negligible for solvation free energies of neutral solutes
- (2014) Sreeja Parameswaran et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Blind prediction of solvation free energies from the SAMPL4 challenge
- (2014) David L. Mobley et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit
- (2013) Sander Pronk et al. BIOINFORMATICS
- Comparison of two simulation methods to compute solvation free energies and partition coefficients
- (2012) Li Yang et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- The SAMPL3 blind prediction challenge: transfer energy overview
- (2012) Matthew T. Geballe et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Prediction of then-hexane/water and 1-octanol/water partition coefficients for environmentally relevant compounds using molecular simulation
- (2011) Nuno M. Garrido et al. AICHE JOURNAL
- Getting physical in drug discovery II: the impact of chromatographic hydrophobicity measurements and aromaticity
- (2011) Robert J. Young et al. DRUG DISCOVERY TODAY
- Alchemical prediction of hydration free energies for SAMPL
- (2011) David L. Mobley et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Predicting hydration Gibbs energies of alkyl-aromatics using molecular simulation: a comparison of current force fields and the development of a new parameter set for accurate solvation data
- (2011) Nuno M. Garrido et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- The SAMPL2 blind prediction challenge: introduction and overview
- (2010) Matthew T. Geballe et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Towards the comprehensive, rapid, and accurate prediction of the favorable tautomeric states of drug-like molecules in aqueous solution
- (2010) Jeremy R. Greenwood et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Predicting hydration free energies using all-atom molecular dynamics simulations and multiple starting conformations
- (2010) Pavel V. Klimovich et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- 1-Octanol/Water Partition Coefficients ofn-Alkanes from Molecular Simulations of Absolute Solvation Free Energies
- (2009) Nuno M. Garrido et al. Journal of Chemical Theory and Computation
- Predictions of Hydration Free Energies from All-Atom Molecular Dynamics Simulations†
- (2009) David L. Mobley et al. JOURNAL OF PHYSICAL CHEMISTRY B
- GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation
- (2008) Berk Hess et al. Journal of Chemical Theory and Computation
- Predicting Small-Molecule Solvation Free Energies: An Informal Blind Test for Computational Chemistry
- (2008) Anthony Nicholls et al. JOURNAL OF MEDICINAL CHEMISTRY
- Prediction of Partition Coefficients by Multiscale Hybrid Atomic-Level/Coarse-Grain Simulations
- (2007) Julien Michel et al. JOURNAL OF PHYSICAL CHEMISTRY B
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