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

Delin Sun; Sirish Kaushik Lakkaraju; Sunhwan Jo; Alexander D. MacKerell

doi:10.1021/acs.jctc.8b00604

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

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b00604 ◽

2018 ◽

Vol 14 (10) ◽

pp. 5290-5302 ◽

Cited By ~ 7

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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3-Aminopropyltriethoxysilane-aided cross-linked chitosan membranes for gas separation: grand canonical Monte Carlo and molecular dynamics simulations

Journal of Molecular Modeling ◽

10.1007/s00894-019-3929-3 ◽

2019 ◽

Vol 25 (2) ◽

Cited By ~ 5

Author(s):

Hossein Riasat Harami ◽

Morteza Asghari

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Molecular Dynamics Simulations ◽

Gas Separation ◽

Grand Canonical Monte Carlo ◽

Chitosan Membranes ◽

Dynamics Simulations ◽

Grand Canonical

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Investigation of CO2 adsorption in Faujasite systems: Grand Canonical Monte Carlo and molecular dynamics simulations based on a new derived Na+–CO2 force field

Microporous and Mesoporous Materials ◽

10.1016/j.micromeso.2006.07.033 ◽

2007 ◽

Vol 99 (1-2) ◽

pp. 70-78 ◽

Cited By ~ 45

Author(s):

D.F. Plant ◽

G. Maurin ◽

I. Deroche ◽

P.L. Llewellyn

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Co2 Adsorption ◽

Grand Canonical Monte Carlo ◽

Dynamics Simulations ◽

Grand Canonical

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Magnetic nanoFe2O3– incorporated PEBA membranes for CO2/CH4and CO2/N2separation: experimental study and grand canonical Monte Carlo and molecular dynamics simulations

Greenhouse Gases Science and Technology ◽

10.1002/ghg.1846 ◽

2019 ◽

Vol 9 (2) ◽

pp. 306-330 ◽

Cited By ~ 4

Author(s):

Hossein Riasat Harami ◽

Morteza Asghari ◽

Amir H. Mohammadi

Keyword(s):

Molecular Dynamics ◽

Experimental Study ◽

Monte Carlo ◽

Molecular Dynamics Simulations ◽

Grand Canonical Monte Carlo ◽

Dynamics Simulations ◽

Grand Canonical

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Grand canonical Monte Carlo and molecular dynamics simulations of the structural properties, diffusion and adsorption of hydrogen molecules through poly(benzimidazoles)/nanoparticle oxides composites

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2017.12.122 ◽

2018 ◽

Vol 43 (5) ◽

pp. 2803-2816 ◽

Cited By ~ 8

Author(s):

Abdollah Khosravanian ◽

Mostafa Dehghani ◽

Mahdieh Pazirofteh ◽

Morteza Asghari ◽

Amir H. Mohammadi ◽

...

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Molecular Dynamics Simulations ◽

Structural Properties ◽

Grand Canonical Monte Carlo ◽

Hydrogen Molecules ◽

Adsorption Of Hydrogen ◽

Dynamics Simulations ◽

Grand Canonical

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The Role of Mg+2 Ion Interactions in Folding of the Twister Ribozyme and PreQ1 Riboswitch Revealed through Umbrella Sampling Combined with Oscillating Chemical Potential Grand Canonical Monte Carlo/Molecular Dynamics Simulations

Biophysical Journal ◽

10.1016/j.bpj.2018.11.1915 ◽

2019 ◽

Vol 116 (3) ◽

pp. 352a

Author(s):

Abhishek A. Kognole ◽

Alexander D. MacKerell

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Molecular Dynamics Simulations ◽

Chemical Potential ◽

Umbrella Sampling ◽

Grand Canonical Monte Carlo ◽

Ion Interactions ◽

Dynamics Simulations ◽

Grand Canonical

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

Molecular Physics ◽

10.1080/00268976.2016.1262555 ◽

2016 ◽

Vol 115 (3) ◽

pp. 328-342 ◽

Cited By ~ 7

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

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A comparative study by the grand canonical Monte Carlo and molecular dynamics simulations on the squeezing behavior of nanometers confined liquid films

The Journal of Chemical Physics ◽

10.1063/1.4818536 ◽

2013 ◽

Vol 139 (7) ◽

pp. 074704 ◽

Cited By ~ 8

Author(s):

Yongsheng Leng ◽

Yuan Xiang ◽

Yajie Lei ◽

Qi Rao

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Comparative Study ◽

Molecular Dynamics Simulations ◽

Liquid Films ◽

Grand Canonical Monte Carlo ◽

Dynamics Simulations ◽

Confined Liquid Films ◽

Grand Canonical

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Grand-Canonical Monte Carlo and Molecular-Dynamics Simulations of Carbon-Dioxide and Carbon-Monoxide Adsorption in Zeolitic Imidazolate Framework Materials

The Journal of Physical Chemistry C ◽

10.1021/jp908058n ◽

2010 ◽

Vol 114 (5) ◽

pp. 2171-2178 ◽

Cited By ~ 72

Author(s):

Andrew Sirjoosingh ◽

Saman Alavi ◽

Tom K. Woo

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Carbon Monoxide ◽

Monte Carlo ◽

Molecular Dynamics Simulations ◽

Grand Canonical Monte Carlo ◽

Zeolitic Imidazolate Framework ◽

Framework Materials ◽

Dynamics Simulations ◽

Grand Canonical

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Determination of Membrane-Insertion Free Energies by Molecular Dynamics Simulations

Biophysical Journal ◽

10.1016/j.bpj.2012.01.021 ◽

2012 ◽

Vol 102 (4) ◽

pp. 795-801 ◽

Cited By ~ 39

Author(s):

James Gumbart ◽

Benoît Roux

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Membrane Insertion ◽

Free Energies ◽

Dynamics Simulations

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

Journal of Chemical Theory and Computation ◽

10.1021/ct500201y ◽

2014 ◽

Vol 10 (6) ◽

pp. 2281-2290 ◽

Cited By ~ 38

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

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