Comment on “Explicit-solvent molecular dynamics simulation at constant pH: Methodology and application to small amines” [J. Chem. Phys. 114, 9706 (2001)]

António M. Baptista

doi:10.1063/1.1465399

Comment on “Explicit-solvent molecular dynamics simulation at constant pH: Methodology and application to small amines” [J. Chem. Phys. 114, 9706 (2001)]

The Journal of Chemical Physics ◽

10.1063/1.1465399 ◽

2002 ◽

Vol 116 (17) ◽

pp. 7766-7768 ◽

Cited By ~ 16

Author(s):

António M. Baptista

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Chem Phys ◽

Dynamics Simulation ◽

Constant Ph ◽

Explicit Solvent

Download Full-text

Explicit-solvent molecular dynamics simulation at constant pH: Methodology and application to small amines

The Journal of Chemical Physics ◽

10.1063/1.1370959 ◽

2001 ◽

Vol 114 (22) ◽

pp. 9706-9719 ◽

Cited By ~ 84

Author(s):

Ulf Börjesson ◽

Philippe H. Hünenberger

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Constant Ph ◽

Explicit Solvent

Download Full-text

Molecular dynamics simulation study of the static and dynamic properties of a model colloidal suspension with explicit solvent

Molecular Simulation ◽

10.1080/08927022.2015.1066505 ◽

2015 ◽

Vol 42 (6-7) ◽

pp. 511-521 ◽

Cited By ~ 3

Author(s):

S.D.W. Hannam ◽

P.J. Daivis ◽

G. Bryant

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dynamic Properties ◽

Colloidal Suspension ◽

Dynamics Simulation ◽

Explicit Solvent

Download Full-text

Erratum: “Ab initio molecular dynamics simulation of liquid Al88Si12 alloys” [J. Chem. Phys. 122, 034508 (2005)]

The Journal of Chemical Physics ◽

10.1063/1.2970886 ◽

2008 ◽

Vol 129 (8) ◽

pp. 089901

Author(s):

Songyou Wang ◽

C. Z. Wang ◽

Feng-Chuan Chuang ◽

James R. Morris ◽

K. M. Ho

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Chem Phys ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics

Download Full-text

Computational analysis of Amsacrine resistance in human topoisomerase II alpha mutants (R487K and E571K) using homology modeling, docking and all-atom molecular dynamics simulation in explicit solvent

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2016.11.019 ◽

2017 ◽

Vol 72 ◽

pp. 209-219 ◽

Cited By ~ 5

Author(s):

Safaa Sader ◽

Chun Wu

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Homology Modeling ◽

Topoisomerase Ii ◽

Computational Analysis ◽

Dynamics Simulation ◽

Topoisomerase Ii Alpha ◽

Explicit Solvent

Download Full-text

OPEP6: A New Constant-pH Molecular Dynamics Simulation Scheme with OPEP Coarse-Grained Force Field

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b00202 ◽

2019 ◽

Vol 15 (6) ◽

pp. 3875-3888 ◽

Cited By ~ 7

Author(s):

Fernando Luís Barroso da Silva ◽

Fabio Sterpone ◽

Philippe Derreumaux

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Force Field ◽

Dynamics Simulation ◽

Coarse Grained ◽

Constant Ph ◽

Constant Ph Molecular Dynamics ◽

Simulation Scheme

Download Full-text

Response to “Comment on ‘Molecular dynamics simulation study of nonconcatenated ring polymers in a melt. I. Statics”' [J. Chem. Phys. 139, 217101 (2013)]

The Journal of Chemical Physics ◽

10.1063/1.4833175 ◽

2013 ◽

Vol 139 (21) ◽

pp. 217102 ◽

Cited By ~ 2

Author(s):

Jonathan D. Halverson ◽

Won Bo Lee ◽

Gary S. Grest ◽

Alexander Y. Grosberg ◽

Kurt Kremer

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Chem Phys ◽

Dynamics Simulation ◽

Ring Polymers

Download Full-text

Solution structure of α-conotoxin MI determined by -NMR spectroscopy and molecular dynamics simulation with the explicit solvent water

Biochimica et Biophysica Acta (BBA) - Protein Structure and Molecular Enzymology ◽

10.1016/s0167-4838(97)00140-4 ◽

1997 ◽

Vol 1343 (2) ◽

pp. 327-334 ◽

Cited By ~ 18

Author(s):

Hiroaki Gouda ◽

Ken-ichi Yamazaki ◽

Jun Hasegawa ◽

Yuji Kobayashi ◽

Yuji Nishiuchi ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Nmr Spectroscopy ◽

Solution Structure ◽

Dynamics Simulation ◽

Solvent Water ◽

Explicit Solvent

Download Full-text

An evaluation of implicit and explicit solvent model systems for the molecular dynamics simulation of bacteriophage T4 lysozyme

Proteins Structure Function and Bioinformatics ◽

10.1002/prot.340180105 ◽

1994 ◽

Vol 18 (1) ◽

pp. 19-33 ◽

Cited By ~ 35

Author(s):

Gregory E. Arnold ◽

Rick L. Ornstein

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Bacteriophage T4 ◽

Model Systems ◽

Dynamics Simulation ◽

T4 Lysozyme ◽

Explicit Solvent ◽

Solvent Model ◽

Explicit Solvent Model ◽

Implicit And Explicit

Download Full-text

Publisher’s Note: “Ab initio molecular dynamics simulation of the H/InP(100)–water interface” [J. Chem. Phys. 117, 872 (2002)]

The Journal of Chemical Physics ◽

10.1063/1.1503302 ◽

2002 ◽

Vol 117 (16) ◽

pp. 7816-7816

Author(s):

Narayanan Gayathri ◽

Sergei Izvekov ◽

Gregory A. Voth

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Chem Phys ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics ◽

Water Interface

Download Full-text

Erratum: Dynamics of entangled polymer melts: A molecular‐dynamics simulation [J. Chem. Phys. 92, 5057 (1990)]

The Journal of Chemical Physics ◽

10.1063/1.460746 ◽

1991 ◽

Vol 94 (5) ◽

pp. 4103-4103 ◽

Cited By ~ 35

Author(s):

Kurt Kremer ◽

Gary S. Grest

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Polymer Melts ◽

Chem Phys ◽

Dynamics Simulation ◽

Entangled Polymer ◽

Entangled Polymer Melts

Download Full-text