scholarly journals Sampling of Organic Solutes in Aqueous and Heterogeneous Environments Using Oscillating Excess Chemical Potentials in Grand Canonical-like Monte Carlo-Molecular Dynamics Simulations

2014 ◽  
Vol 10 (6) ◽  
pp. 2281-2290 ◽  
Author(s):  
Sirish Kaushik Lakkaraju ◽  
E. Prabhu Raman ◽  
Wenbo Yu ◽  
Alexander D. MacKerell
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Molecular Dynamics Simulations ◽  
Heterogeneous Environments ◽  
Organic Solutes ◽  
Chemical Potentials ◽  
Dynamics Simulations ◽  
Grand Canonical

Grand canonical Monte Carlo and molecular dynamics simulations of capillary condensation and evaporation of water in hydrophilic mesopores

2016 ◽  
Vol 115 (3) ◽  
pp. 328-342 ◽  
Author(s):  
Kyohei Yamashita ◽  
Kentaro Kashiwagi ◽  
Ankit Agrawal ◽  
Hirofumi Daiguji
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Molecular Dynamics Simulations ◽  
Capillary Condensation ◽  
Grand Canonical Monte Carlo ◽  
Dynamics Simulations ◽  
Grand Canonical

scholarly journals Determination of Ionic Hydration Free Energies with Grand Canonical Monte Carlo/Molecular Dynamics Simulations in Explicit Water

2018 ◽  
Vol 14 (10) ◽  
pp. 5290-5302 ◽  
Author(s):  
Delin Sun ◽  
Sirish Kaushik Lakkaraju ◽  
Sunhwan Jo ◽  
Alexander D. MacKerell
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Molecular Dynamics Simulations ◽  
Grand Canonical Monte Carlo ◽  
Free Energies ◽  
Ionic Hydration ◽  
Dynamics Simulations ◽  
Explicit Water ◽  
Grand Canonical
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