Communication: Accurate hydration free energies at a wide range of temperatures from 3D-RISM-Reference-Cited by-同舟云学术

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Communication: Accurate hydration free energies at a wide range of temperatures from 3D-RISM

Published:2015-03-07 Issue:9 Volume:142 Page:091105
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Misin Maksim¹,Fedorov Maxim V.¹,Palmer David S.²

Affiliation:

1. Department of Physics, SUPA, University of Strathclyde, 107 Rottenrow, Glasgow G4 0NG, United Kingdom

2. Department of Pure and Applied Chemistry, University of Strathclyde, Thomas Graham Building, 295 Cathedral Street, Glasgow G1 1XL, United Kingdom

Funder

Engineering and Physical Sciences Research Council (EPSRC)

European Commission (EC)

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.4914315

Reference69 articles.

1. Predicting aqueous solubilities from aqueous free energies of solvation and experimental or calculated vapor pressures of pure substances

2. Predicting Intrinsic Aqueous Solubility by a Thermodynamic Cycle

3. First-Principles Calculation of the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules

4. Theoretical pKacalculations with continuum model solvents, alternative protocols to thermodynamic cycles

5. 1-Octanol/Water Partition Coefficients of n-Alkanes from Molecular Simulations of Absolute Solvation Free Energies

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1. Martini 3D-OZ: A Theoretical Investigation of Solvation Shell Structures and Solvation Free Energies of Martini Coarse-Grained Proteins;The Journal of Physical Chemistry B;2024-08-24

2. Study of the thermodynamic inconsistency of the potential of mean force calculated using the integral equation theory of molecular liquids;Physica A: Statistical Mechanics and its Applications;2024-07

3. An accurate and rapid method for calculating hydration free energies of solutes including small organic molecules, peptides, and proteins;Journal of Molecular Liquids;2024-07

4. Theoretical Analysis of the Role of Water in Ligand Binding to Cucurbit[n]uril of Different Sizes;J PHYS CHEM B;2023

5. Theoretical Analysis of the Role of Water in Ligand Binding to Cucurbit[n]uril of Different Sizes;The Journal of Physical Chemistry B;2023-04-18

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