Predicting cyclohexane/water distribution coefficients for the SAMPL5 challenge using MOSCED and the SMD solvation model
暂无分享,去创建一个
Sebastian Diaz-Rodriguez | Samantha M. Bozada | Jeremy R. Phifer | Andrew S. Paluch | Sebastian Diaz-Rodriguez
[1] B. Efron. The jackknife, the bootstrap, and other resampling plans , 1987 .
[2] R. F. Blanks,et al. Thermodynamics of Polymer Solubility in Polar and Nonpolar Systems , 1964 .
[3] J. M. Haile,et al. Thermodynamics : fundamentals for applications , 2005 .
[4] Donald G. Truhlar,et al. Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation models , 2010, J. Comput. Aided Mol. Des..
[5] Charles A. Eckert,et al. Revision of MOSCED Parameters and Extension to Solid Solubility Calculations , 2005 .
[6] David L Mobley,et al. Using MD Simulations To Calculate How Solvents Modulate Solubility. , 2016, Journal of chemical theory and computation.
[7] Neeraj Rai,et al. Transferable potentials for phase equilibria. 10. Explicit-hydrogen description of substituted benzenes and polycyclic aromatic compounds. , 2013, The journal of physical chemistry. B.
[8] K Schulten,et al. VMD: visual molecular dynamics. , 1996, Journal of molecular graphics.
[9] J. M. Haile,et al. Thermodynamics: THE BASICS , 2005 .
[10] Andrew S. Paluch,et al. Developing a Predictive Form of MOSCED for Nonelectrolyte Solids Using Molecular Simulation: Application to Acetanilide, Acetaminophen, and Phenacetin , 2016 .
[11] Gregory D. Hawkins,et al. Prediction of Vapor Pressures from Self-Solvation Free Energies Calculated by the SM5 Series of Universal Solvation Models , 2000 .
[12] John W. Eaton,et al. GNU Octave manual version 3: a high-level interactive language for numerical computations , 2008 .
[13] J. Prausnitz,et al. Regular and related solutions : the solubility of gases, liquids, and solids , 1970 .
[14] D. Truhlar,et al. The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals , 2008 .
[15] L. Fried,et al. Monte Carlo simulations of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB): Pressure and temperature effects for the solid phase and vapor-liquid phase equilibria. , 2008, The Journal of chemical physics.
[16] Rainer Storn,et al. Differential Evolution – A Simple and Efficient Heuristic for global Optimization over Continuous Spaces , 1997, J. Glob. Optim..
[17] J. M. Haile,et al. Thermodynamics: THE BASICS , 2005 .
[18] Andrew S. Paluch,et al. Predicting the Solubility of Solid Phenanthrene: A Combined Molecular Simulation and Group Contribution Approach , 2013 .
[19] David L. Mobley,et al. Measuring experimental cyclohexane-water distribution coefficients for the SAMPL5 challenge , 2016, bioRxiv.
[20] Jeremy R. Phifer,et al. Computing MOSCED parameters of nonelectrolyte solids with electronic structure methods in SMD and SM8 continuum solvents , 2017 .
[21] Gürkan Sin,et al. Group-contribution+ (GC+) based estimation of properties of pure components: Improved property estimation and uncertainty analysis , 2012 .
[22] Andrew S. Paluch,et al. Calculating the Fugacity of Pure, Low Volatile Liquids via Molecular Simulation with Application to Acetanilide, Acetaminophen, and Phenacetin , 2015 .
[23] Andreas Klamt,et al. Prediction of cyclohexane-water distribution coefficients with COSMO-RS on the SAMPL5 data set , 2016, Journal of Computer-Aided Molecular Design.
[24] J. S. Rowlinson,et al. Molecular Thermodynamics of Fluid-Phase Equilibria , 1969 .
[25] Charles A. Eckert,et al. Prediction of limiting activity coefficients by a modified separation of cohesive energy density model and UNIFAC , 1984 .
[26] Melanie Keller,et al. Essentials Of Computational Chemistry Theories And Models , 2016 .
[27] David L. Mobley,et al. Blind prediction of cyclohexane–water distribution coefficients from the SAMPL5 challenge , 2016, Journal of Computer-Aided Molecular Design.
[28] Neeraj Rai,et al. Transferable potentials for phase equilibria. 9. Explicit hydrogen description of benzene and five-membered and six-membered heterocyclic aromatic compounds. , 2007, The journal of physical chemistry. B.
[29] Andrew S. Paluch,et al. Predicting the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol mixtures via molecular simulation. , 2015, The Journal of chemical physics.
[30] Donald G Truhlar,et al. Performance of SM6, SM8, and SMD on the SAMPL1 test set for the prediction of small-molecule solvation free energies. , 2009, The journal of physical chemistry. B.
[31] C. Cramer,et al. Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions. , 2009, The journal of physical chemistry. B.
[32] C. Hansen,et al. The Universality of the Solubility Parameter , 1969 .