scholarly journals Fast and Accurate Calculation of Small Molecule Solvation Free Energies using Replica Exchange Accelerated Molecular Dynamics

2012 ◽  
Vol 102 (3) ◽  
pp. 447a
Author(s):  
Mehrnoosh Arrar ◽  
William Sinko ◽  
Mikolai Fajer ◽  
Cesar Agusto ◽  
F. de Oliveira ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Small Molecule ◽  
Replica Exchange ◽  
Free Energies ◽  
Accurate Calculation ◽  
Accelerated Molecular Dynamics ◽  
Solvation Free Energies

scholarly journals Performance of SM8 on a Test To Predict Small-Molecule Solvation Free Energies

2008 ◽  
Vol 112 (29) ◽  
pp. 8651-8655 ◽  
Author(s):  
Adam C. Chamberlin ◽  
Christopher J. Cramer ◽  
Donald G. Truhlar
Keyword(s):  
Small Molecule ◽  
Free Energies ◽  
Solvation Free Energies

scholarly journals An empirical model for solvation based on surface site interaction points

2021 ◽  
Author(s):  
Derek P. Reynolds ◽  
Maria Chiara Storer ◽  
Christopher A. Hunter
Keyword(s):  
Empirical Model ◽  
Chemical Structure ◽  
Surface Site ◽  
Free Energies ◽  
Accurate Calculation ◽  
Rule Based ◽  
Rule Based Approach ◽  
Solvation Free Energies

A rule-based approach for assignment of Surface Site Interaction Points (SSIP) based on the chemical structure of a molecule provides a straightforward spreadsheet method for accurate calculation of solvation free energies.

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