Redox Potentials of Polyoxometalates from an Implicit Solvent Model and QM/MM Molecular Dynamics

E. Falbo; T. J. Penfold

doi:10.1021/acs.jpcc.0c04169

Redox Potentials of Polyoxometalates from an Implicit Solvent Model and QM/MM Molecular Dynamics

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.0c04169 ◽

2020 ◽

Vol 124 (28) ◽

pp. 15045-15056

Author(s):

E. Falbo ◽

T. J. Penfold

Keyword(s):

Molecular Dynamics ◽

Implicit Solvent ◽

Redox Potentials ◽

Implicit Solvent Model ◽

Solvent Model

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Molecular Dynamics Calculation of Interaction Forces between Colloids in Aqueous Electrolyte Solutions Using an Implicit Solvent Model

KAGAKU KOGAKU RONBUNSHU ◽

10.1252/kakoronbunshu.31.295 ◽

2005 ◽

Vol 31 (5) ◽

pp. 295-300 ◽

Cited By ~ 1

Author(s):

Shintaro Morisada ◽

Kenji Muranishi ◽

Hiroyuki Shinto ◽

Ko Higashitani

Keyword(s):

Molecular Dynamics ◽

Aqueous Electrolyte ◽

Electrolyte Solutions ◽

Implicit Solvent ◽

Interaction Forces ◽

Implicit Solvent Model ◽

Aqueous Electrolyte Solutions ◽

Solvent Model ◽

Dynamics Calculation

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All-Atom Direct Folding Simulation for Proteins Using the Accelerated Molecular Dynamics in Implicit Solvent Model

Chinese Physics Letters ◽

10.1088/0256-307x/32/11/118701 ◽

2015 ◽

Vol 32 (11) ◽

pp. 118701 ◽

Cited By ~ 5

Author(s):

Zong-Chao Li ◽

Li-Li Duan ◽

Guo-Qiang Feng ◽

Qing-Gang Zhang

Keyword(s):

Molecular Dynamics ◽

Implicit Solvent ◽

Implicit Solvent Model ◽

Accelerated Molecular Dynamics ◽

Folding Simulation ◽

Solvent Model

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

Biophysical Journal ◽

10.1016/j.bpj.2013.07.033 ◽

2013 ◽

Vol 105 (5) ◽

pp. 1248-1257 ◽

Cited By ~ 12

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

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AGBNP: An analytic implicit solvent model suitable for molecular dynamics simulations and high-resolution modeling

Journal of Computational Chemistry ◽

10.1002/jcc.10400 ◽

2004 ◽

Vol 25 (4) ◽

pp. 479-499 ◽

Cited By ~ 247

Author(s):

Emilio Gallicchio ◽

Ronald M. Levy

Keyword(s):

Molecular Dynamics ◽

High Resolution ◽

Molecular Dynamics Simulations ◽

Implicit Solvent ◽

Implicit Solvent Model ◽

Solvent Model ◽

Dynamics Simulations

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Free energy surfaces of β-hairpin and α-helical peptides generated by replica exchange molecular dynamics with the AGBNP implicit solvent model

Proteins Structure Function and Bioinformatics ◽

10.1002/prot.20104 ◽

2004 ◽

Vol 56 (2) ◽

pp. 310-321 ◽

Cited By ~ 97

Author(s):

Anthony K. Felts ◽

Yuichi Harano ◽

Emilio Gallicchio ◽

Ronald M. Levy

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Replica Exchange ◽

Implicit Solvent ◽

Helical Peptides ◽

Replica Exchange Molecular Dynamics ◽

Implicit Solvent Model ◽

Solvent Model ◽

Energy Surfaces

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Evaluation of a fast implicit solvent model for molecular dynamics simulations

Proteins Structure Function and Bioinformatics ◽

10.1002/prot.10001 ◽

2001 ◽

Vol 46 (1) ◽

pp. 24-33 ◽

Cited By ~ 214

Author(s):

Philippe Ferrara ◽

Joannis Apostolakis ◽

Amedeo Caflisch

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Implicit Solvent ◽

Implicit Solvent Model ◽

Solvent Model ◽

Dynamics Simulations

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Li+–Oligoglyme Association in the Presence of Ionic Liquid Studied by Molecular Dynamics and Explicit or Implicit Solvent Model

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.5b05705 ◽

2015 ◽

Vol 119 (35) ◽

pp. 11708-11720 ◽

Cited By ~ 12

Author(s):

Andrzej Eilmes ◽

Piotr Kubisiak

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Implicit Solvent ◽

Implicit Solvent Model ◽

Solvent Model

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Molecular dynamics simulations of ionic and nonionic surfactant micelles with a generalized born implicit-solvent model

Journal of Computational Chemistry ◽

10.1002/jcc.21813 ◽

2011 ◽

Vol 32 (11) ◽

pp. 2348-2358 ◽

Cited By ~ 15

Author(s):

Yuhang Wang ◽

Jason A. Wallace ◽

Peter H. Koenig ◽

Jana K. Shen

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Nonionic Surfactant ◽

Implicit Solvent ◽

Generalized Born ◽

Surfactant Micelles ◽

Implicit Solvent Model ◽

Solvent Model ◽

Dynamics Simulations

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Implicit solvent model for effective molecular dynamics simulations of systems composed of colloid nanoparticles and carbon nanotubes

Journal of Colloid and Interface Science ◽

10.1016/j.jcis.2012.06.035 ◽

2012 ◽

Vol 383 (1) ◽

pp. 55-62 ◽

Cited By ~ 10

Author(s):

Tomasz Panczyk ◽

Pawel Szabelski ◽

Mateusz Drach

Keyword(s):

Carbon Nanotubes ◽

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Implicit Solvent ◽

Implicit Solvent Model ◽

Solvent Model ◽

Colloid Nanoparticles ◽

Dynamics Simulations

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Interactions between colloidal particles in NaCl aqueous solutions: molecular dynamics simulations with an implicit solvent model

Advanced Powder Technology ◽

10.1163/1568552054969951 ◽

2005 ◽

Vol 16 (5) ◽

pp. 473-494 ◽

Cited By ~ 4

Author(s):

Shintaro Morisada ◽

Kenji Muranishi ◽

Hiroyuki Shinto ◽

Ko Higashitani

Keyword(s):

Molecular Dynamics ◽

Aqueous Solutions ◽

Molecular Dynamics Simulations ◽

Colloidal Particles ◽

Implicit Solvent ◽

Implicit Solvent Model ◽

Solvent Model ◽

Dynamics Simulations

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