Computations of Absolute Solvation Free Energies of Small Molecules Using Explicit and Implicit Solvent Model

2009 ◽  
Vol 5 (4) ◽  
pp. 919-930 ◽  
Author(s):  
Devleena Shivakumar ◽  
Yuqing Deng ◽  
Benoît Roux
Keyword(s):  
Small Molecules ◽  
Implicit Solvent ◽  
Free Energies ◽  
Implicit Solvent Model ◽  
Solvent Model ◽  
Solvation Free Energies

Generalized Born implicit solvent models for small molecule hydration free energies

2017 ◽  
Vol 19 (2) ◽  
pp. 1677-1685 ◽  
Author(s):  
Martin Brieg ◽  
Julia Setzler ◽  
Steffen Albert ◽  
Wolfgang Wenzel
Keyword(s):  
Free Energy ◽  
Small Molecules ◽  
Implicit Solvent ◽  
Free Energies ◽  
Hydration Free Energy ◽  
Energy Estimation ◽  
Generalized Born ◽  
Solvent Models ◽  
Molecular Force ◽  
Implicit Solvent Models

Hydration free energy estimation of small molecules from all-atom simulations was widely investigated in recent years, as it provides an essential test of molecular force fields and our understanding of solvation effects.

scholarly journals Prediction of Protein Loop Conformations Using the AGBNP Implicit Solvent Model and Torsion Angle Sampling

2008 ◽  
Vol 4 (5) ◽  
pp. 855-868 ◽  
Author(s):  
Anthony K. Felts ◽  
Emilio Gallicchio ◽  
Dmitriy Chekmarev ◽  
Kristina A. Paris ◽  
Richard A. Friesner ◽  
...  
Keyword(s):  
Torsion Angle ◽  
Implicit Solvent ◽  
Implicit Solvent Model ◽  
Solvent Model ◽  
Loop Conformations

scholarly journals A Novel Implicit Solvent Model for Simulating the Molecular Dynamics of RNA

2013 ◽  
Vol 105 (5) ◽  
pp. 1248-1257 ◽  
Author(s):  
Yufeng Liu ◽  
Esmael Haddadian ◽  
Tobin R. Sosnick ◽  
Karl F. Freed ◽  
Haipeng Gong
Keyword(s):  
Molecular Dynamics ◽  
Implicit Solvent ◽  
Implicit Solvent Model ◽  
Solvent Model

scholarly journals An Implicit Solvent Model for SCC-DFTB with Charge-Dependent Radii

2010 ◽  
Vol 6 (8) ◽  
pp. 2303-2314 ◽  
Author(s):  
Guanhua Hou ◽  
Xiao Zhu ◽  
Qiang Cui
Keyword(s):  
Implicit Solvent ◽  
Implicit Solvent Model ◽  
Solvent Model
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