CHARMM‐GUI Drude prepper for molecular dynamics simulation using the classical Drude polarizable force field

Journal of Computational Chemistry ◽

10.1002/jcc.26795 ◽

2021 ◽

Author(s):

Abhishek A. Kognole ◽

Jumin Lee ◽

Sang‐Jun Park ◽

Sunhwan Jo ◽

Payal Chatterjee ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Force Field ◽

Dynamics Simulation ◽

Polarizable Force Field

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Structural and Dynamical Properties of Tetraalkylammonium Bromide Aqueous Solutions: A Molecular Dynamics Simulation Study Using a Polarizable Force Field

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.7b01032 ◽

2017 ◽

Vol 121 (18) ◽

pp. 4853-4863 ◽

Author(s):

Dengpan Dong ◽

Justin B. Hooper ◽

Dmitry Bedrov

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Aqueous Solutions ◽

Force Field ◽

Simulation Study ◽

Dynamics Simulation ◽

Polarizable Force Field ◽

Tetraalkylammonium Bromide ◽

Dynamical Properties

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Mutual solubilities study for binary mixtures of dipropylene glycol dimethyl ether and water via molecular dynamics simulation and AMOEBA polarizable force field

Fluid Phase Equilibria ◽

10.1016/j.fluid.2011.06.014 ◽

2011 ◽

Vol 310 (1-2) ◽

pp. 32-38 ◽

Author(s):

Lifeng Zhao ◽

Chuanjie Wu ◽

Niu Huang

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Force Field ◽

Binary Mixtures ◽

Dimethyl Ether ◽

Dynamics Simulation ◽

Polarizable Force Field ◽

Glycol Dimethyl Ether ◽

Dipropylene Glycol ◽

Mutual Solubilities

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Molecular Dynamics Simulation of Phospholipid Bilayers and Monolayers Using a Polarizable Force Field

Biophysical Journal ◽

10.1016/j.bpj.2009.12.061 ◽

2010 ◽

Vol 98 (3) ◽

pp. 10a

Author(s):

Edward Harder ◽

Benoit Roux ◽

Alex D. MacKerell

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Force Field ◽

Phospholipid Bilayers ◽

Dynamics Simulation ◽

Polarizable Force Field

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Molecular Dynamics Simulation of Silicon Dioxide Etching by Hydrogen Fluoride Using the Reactive Force Field

ACS Omega ◽

10.1021/acsomega.1c01824 ◽

2021 ◽

Author(s):

Dong Hyun Kim ◽

Seung Jae Kwak ◽

Jae Hun Jeong ◽

Suyoung Yoo ◽

Sang Ki Nam ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Silicon Dioxide ◽

Force Field ◽

Hydrogen Fluoride ◽

Dynamics Simulation ◽

Reactive Force ◽

Reactive Force Field

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Molecular Dynamics Simulation of Tri-n-butyl-Phosphate Liquid: A Force Field Comparative Study

The Journal of Physical Chemistry B ◽

10.1021/jp207089e ◽

2011 ◽

Vol 116 (1) ◽

pp. 305-313 ◽

Author(s):

Shengting Cui ◽

Valmor F. de Almeida ◽

Benjamin P. Hay ◽

Xianggui Ye ◽

Bamin Khomami

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Comparative Study ◽

Force Field ◽

Dynamics Simulation

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Molecular Dynamics Simulation of Membrane Free Energy Profiles Using Accurate Force Field for Ionic Liquids

Scientific Computing and Algorithms in Industrial Simulations ◽

10.1007/978-3-319-62458-7_14 ◽

2017 ◽

pp. 265-284

Author(s):

Thorsten Köddermann ◽

Martin R. Schenk ◽

Marco Hülsmann ◽

Andreas Krämer ◽

Karl N. Kirschner ◽

...

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Ionic Liquids ◽

Molecular Dynamics Simulation ◽

Force Field ◽

Dynamics Simulation ◽

Energy Profiles ◽

Free Energy Profiles

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GAFFlipid: a General Amber Force Field for the accurate molecular dynamics simulation of phospholipid

Soft Matter ◽

10.1039/c2sm26007g ◽

2012 ◽

Vol 8 (37) ◽

pp. 9617 ◽

Author(s):

Callum J. Dickson ◽

Lula Rosso ◽

Robin M. Betz ◽

Ross C. Walker ◽

Ian R. Gould

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Force Field ◽

Dynamics Simulation ◽

Amber Force Field

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Reactive force-field molecular dynamics simulation for the surface reaction of SiH (x = 2–4) species on Si(1 0 0)-(2 × 1):H surfaces in chemical vapor deposition processes

Computational Materials Science ◽

10.1016/j.commatsci.2022.111193 ◽

2022 ◽

Vol 204 ◽

pp. 111193

Author(s):

Naoya Uene ◽

Takuya Mabuchi ◽

Masaru Zaitsu ◽

Shigeo Yasuhara ◽

Takashi Tokumasu

Keyword(s):

Molecular Dynamics ◽

Chemical Vapor Deposition ◽

Molecular Dynamics Simulation ◽

Force Field ◽

Vapor Deposition ◽

Surface Reaction ◽

Chemical Vapor ◽

Dynamics Simulation ◽

Reactive Force ◽

Deposition Processes

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Dataset of molecular dynamics simulation trajectories of amino-acid solutions with various force fields, water models and modified force field parameters

Data in Brief ◽

10.1016/j.dib.2020.105483 ◽

2020 ◽

Vol 30 ◽

pp. 105483

Author(s):

Jiří Průša ◽

Michal Cifra

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Force Field ◽

Force Fields ◽

Dynamics Simulation ◽

Acid Solutions ◽

Amino Acid Solutions ◽

Water Models ◽

Force Field Parameters

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New all-atom force field for molecular dynamics simulation of an AlPO4-34 molecular sieve

Journal of Computational Chemistry ◽

10.1002/jcc.20774 ◽

2007 ◽

Vol 29 (1) ◽

pp. 122-129 ◽

Author(s):

Matej Praprotnik ◽

Stanko Hočevar ◽

Milan Hodošček ◽

Matej Penca ◽

Dušanka Janežič

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Force Field ◽

Molecular Sieve ◽

Dynamics Simulation

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