Computation of drug solvation free energy in supercritical CO2: Alternatives to all-atom computer simulations-Reference-Cited by-同舟云学术

Computation of drug solvation free energy in supercritical CO2: Alternatives to all-atom computer simulations

Published:2021-09 Issue: Volume:544-545 Page:113096
ISSN:0378-3812
Container-title:Fluid Phase Equilibria
language:en
Short-container-title:Fluid Phase Equilibria

Author:

Kalikin N.N.,Budkov Y.A.^ORCID,Kolesnikov A.L.,Ivlev D.V.,Krestyaninov M.A.^ORCID,Kiselev M.G.

Funder

National Research University Higher School of Economics

Ministry of Education and Science of the Russian Federation

Publisher

Elsevier BV

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy,General Chemical Engineering

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3. Efficiency of alchemical free energy simulations. II. Improvements for thermodynamic integration;Bruckner;J. Comput. Chem.,2011

4. Practical aspects of free-energy calculations: a review;Hansen;J. Chem. TheoryComput.,2014

5. Calculations of solvation free energy through energy reweighting from molecular mechanics to quantum mechanics;Jia;J. Chem. TheoryComput.,2016

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2. Prediction of Drug-like Compounds Solubility in Supercritical Carbon Dioxide: A Comparative Study between Classical Density Functional Theory and Machine Learning Approaches;Industrial & Engineering Chemistry Research;2024-01-15

3. Prediction of solvation energies at infinite dilution by the tc-PR cubic equation of state with advanced mixing rule based on COSMO-RS as gE model;Journal of Molecular Liquids;2023-09