scholarly journals Benchmarking Free Energy Calculations in Liquid Aliphatic Ketone Solvents Using the 3D-RISM-KH Molecular Solvation Theory

J ◽  
2021 ◽  
Vol 4 (4) ◽  
pp. 604-614
Author(s):  
Dipankar Roy ◽  
Andriy Kovalenko
Keyword(s):  
Free Energy ◽  
Partition Coefficients ◽  
Three Dimensional ◽  
Free Energy Calculations ◽  
Free Energy Of Solvation ◽  
Interaction Site ◽  
Site Model ◽  
Aliphatic Ketones ◽  
Solvation Models ◽  
Solvation Theory

The three-dimensional reference interaction site model of the molecular solvation theory with the Kovalenko–Hirata closure is used to calculate the free energy of solvation of organic solutes in liquid aliphatic ketones. The ketone solvent sites were modeled using a modified united-atom force field. The successful application of these solvation models in calculating ketone–water partition coefficients of a large number of solutes supports the validation and benchmarking reported here.

scholarly journals Predicting 1,9-Decadiene−Water Partition Coefficients Using the 3D-RISM-KH Molecular Solvation Theory

Physchem ◽  
2021 ◽  
Vol 1 (2) ◽  
pp. 215-224
Author(s):  
Dipankar Roy ◽  
Devjyoti Dutta ◽  
Andriy Kovalenko
Keyword(s):  
Partition Coefficients ◽  
Three Dimensional ◽  
Water System ◽  
Partition Functions ◽  
Interaction Site ◽  
Site Model ◽  
Egg Lecithin ◽  
Force Field Parameters ◽  
Solvation Theory ◽  
Good Agreement

The Three-Dimensional Reference Interaction Site Model (3D-RISM) with Kovalenko−Hirata (KH) closure is applied to calculate the 1,9-Decadiene/Water partition coefficients for a diverse class of compounds. The liquid state of 1,9-Decadiene is represented with the united atom TraPPE force field parameters. The 3D-RISM-KH computed partition functions are in good agreement with the experimental results. Our computational scheme can be used for a quantitative structure partitioning prediction for decadiene-water system, which has been used in membrane-mimicking of the egg-lecithin/water permeability experiments.

scholarly journals Solvation free-energy pressure corrections in the three dimensional reference interaction site model

2015 ◽  
Vol 143 (18) ◽  
pp. 184116 ◽  
Author(s):  
Volodymyr Sergiievskyi ◽  
Guillaume Jeanmairet ◽  
Maximilien Levesque ◽  
Daniel Borgis
Keyword(s):  
Free Energy ◽  
Three Dimensional ◽  
Solvation Free Energy ◽  
Interaction Site ◽  
Site Model ◽  
Reference Interaction Site
Sign in / Sign up

Export Citation Format

Share Document