Improving the Performance of the Coupled Reference Interaction Site Model−Hyper-netted Chain (RISM−HNC)/Simulation Method for Free Energy of Solvation

2008 ◽  
Vol 112 (8) ◽  
pp. 2340-2348 ◽  
Author(s):  
Holly Freedman ◽  
Ly Le ◽  
Jack A. Tuszynski ◽  
Thanh N. Truong
Keyword(s):  
Free Energy ◽  
Simulation Method ◽  
Free Energy Of Solvation ◽  
Interaction Site ◽  
Site Model ◽  
Reference Interaction Site

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

Effect of Molecular Orientational Correlations on Solvation Free Energy Computed by Reference Interaction Site Model Theory

2019 ◽  
Vol 59 (9) ◽  
pp. 3770-3781 ◽  
Author(s):  
Shoichi Tanimoto ◽  
Norio Yoshida ◽  
Tsuyoshi Yamaguchi ◽  
Seiichiro L. Ten-no ◽  
Haruyuki Nakano
Keyword(s):  
Free Energy ◽  
Model Theory ◽  
Solvation Free Energy ◽  
Interaction Site ◽  
Site Model ◽  
Reference Interaction Site

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.

Role of Mg2+Ions in DNA Hydrolysis byEcoRV, Studied by the 3D-Reference Interaction Site Model and Molecular Dynamics

2018 ◽  
Vol 122 (39) ◽  
pp. 9061-9075 ◽  
Author(s):  
Itaru Onishi ◽  
Shunya Sunaba ◽  
Norio Yoshida ◽  
Fumio Hirata ◽  
Masayuki Irisa
Keyword(s):  
Molecular Dynamics ◽  
Dna Hydrolysis ◽  
Interaction Site ◽  
Site Model ◽  
Reference Interaction Site
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