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

Matej Praprotnik; Stanko Hočevar; Milan Hodošček; Matej Penca; Dušanka Janežič

doi:10.1002/jcc.20774

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 ◽

Cited By ~ 9

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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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 ◽

Cited By ~ 33

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 ◽

Cited By ~ 134

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 ◽

Amino Acid ◽

Molecular Dynamics Simulation ◽

Force Field ◽

Force Fields ◽

Dynamics Simulation ◽

Acid Solutions ◽

Amino Acid Solutions ◽

Water Models ◽

Force Field Parameters

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TMFF—A Two-Bead Multipole Force Field for Coarse-Grained Molecular Dynamics Simulation of Protein

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.6b00769 ◽

2016 ◽

Vol 12 (12) ◽

pp. 6147-6156 ◽

Cited By ~ 7

Author(s):

Min Li ◽

Fengjiao Liu ◽

John Z. H. Zhang

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Force Field ◽

Dynamics Simulation ◽

Coarse Grained ◽

Coarse Grained Molecular Dynamics

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X-Pol Potential: An Electronic Structure-Based Force Field for Molecular Dynamics Simulation of a Solvated Protein in Water

Journal of Chemical Theory and Computation ◽

10.1021/ct800239q ◽

2009 ◽

Vol 5 (3) ◽

pp. 459-467 ◽

Cited By ~ 109

Author(s):

Wangshen Xie ◽

Modesto Orozco ◽

Donald G. Truhlar ◽

Jiali Gao

Keyword(s):

Molecular Dynamics ◽

Electronic Structure ◽

Molecular Dynamics Simulation ◽

Force Field ◽

Dynamics Simulation

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Molecular Dynamics Simulation Studies of H Diffusion in SOFC Anode Using Reactive Force Field

ECS Transactions ◽

10.1149/05701.2649ecst ◽

2013 ◽

Vol 57 (1) ◽

pp. 2649-2654

Author(s):

L. C. Saha ◽

K. Nakao ◽

H. Kohno ◽

T. Ishimoto ◽

M. Koyama

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Force Field ◽

Dynamics Simulation ◽

Simulation Studies ◽

Reactive Force ◽

Reactive Force Field ◽

Sofc Anode

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Phase-transition properties of glycerol-monopalmitate lipid bilayers investigated by molecular dynamics simulation: influence of the system size and force-field parameters

Molecular Simulation ◽

10.1080/08927022.2012.755526 ◽

2013 ◽

Vol 39 (7) ◽

pp. 563-583 ◽

Cited By ~ 9

Author(s):

Monika Laner ◽

Bruno A.C. Horta ◽

Philippe H. Hünenberger

Keyword(s):

Phase Transition ◽

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Force Field ◽

Lipid Bilayers ◽

System Size ◽

Dynamics Simulation ◽

Force Field Parameters

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