Exploration of the Adsorption Kinetics of Surfactants at the Water–Oil Interface via Grand-Canonical Molecular Dynamics Simulations

Growth Kinetics ◽

Dynamics Simulations ◽

Kinetics Of

The formation and stability of diphenylalanine fibres are studied by combining molecular dynamics simulations with microscopy and spectroscopy experiments, quantitatively detailing their morphology, energetics and growth kinetics.

Thermodynamics and Kinetics of Folding of Two Model Peptides Investigated by Molecular Dynamics Simulations

The Journal of Physical Chemistry B ◽

10.1021/jp994157t ◽

2000 ◽

Vol 104 (20) ◽

pp. 5000-5010 ◽

Cited By ~ 106

Author(s):

Philippe Ferrara ◽

Joannis Apostolakis ◽

Amedeo Caflisch

Keyword(s):

Molecular Dynamics ◽

Thermodynamics And Kinetics ◽

Dynamics Simulations ◽

Kinetics Of ◽

Model Peptides

A new algorithm for molecular dynamics simulations in the grand canonical ensemble

Molecular Physics ◽

10.1080/00268979400100334 ◽

1994 ◽

Vol 82 (3) ◽

pp. 439-453 ◽

Cited By ~ 14

Author(s):

Lourdes F. Vega ◽

Katherine S. Shing ◽

Luis F. Rull

Keyword(s):

Molecular Dynamics ◽

Canonical Ensemble ◽

Grand Canonical Ensemble ◽

Dynamics Simulations ◽

Molecular-dynamics simulations for nonclassical kinetics of diffusion-controlled bimolecular reactions

The Journal of Chemical Physics ◽

10.1063/1.2035081 ◽

2005 ◽

Vol 123 (11) ◽

pp. 114503 ◽

Cited By ~ 10

Author(s):

Bong June Sung ◽

Arun Yethiraj

Keyword(s):

Molecular Dynamics ◽

Bimolecular Reactions ◽

Diffusion Controlled ◽

Dynamics Simulations ◽

Kinetics Of

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 ◽

Heterogeneous Environments ◽

Organic Solutes ◽

Chemical Potentials ◽

Dynamics Simulations ◽

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 ◽

Gas Separation ◽

Grand Canonical Monte Carlo ◽

Chitosan Membranes ◽

Dynamics Simulations ◽

Folding Thermodynamics and Kinetics of Lambda-Repressor from All-Atom Molecular Dynamics Simulations

Biophysical Journal ◽

10.1016/j.bpj.2011.11.2506 ◽

2012 ◽

Vol 102 (3) ◽

pp. 457a ◽

Cited By ~ 1

Author(s):

Yanxin Liu ◽

Johan Strumpfer ◽

Peter L. Freddolino ◽

Martin Gruebele ◽

Klaus Schulten

Keyword(s):

Molecular Dynamics ◽

Lambda Repressor ◽

Thermodynamics And Kinetics ◽

Dynamics Simulations ◽

Kinetics Of ◽

Folding Thermodynamics

Grand Canonical ReaxFF Molecular Dynamics Simulations for Catalytic Reactions

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b00687 ◽

2019 ◽

Vol 15 (11) ◽

pp. 5810-5816 ◽

Cited By ~ 3

Author(s):

Christoph K. Jung ◽

Laura Braunwarth ◽

Timo Jacob

Keyword(s):

Molecular Dynamics ◽

Catalytic Reactions ◽

Dynamics Simulations ◽

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 ◽

Co2 Adsorption ◽

Grand Canonical Monte Carlo ◽

Dynamics Simulations ◽

Solvent effects on the decarboxylation of trichloroacetic acid: insights from ab initio molecular dynamics simulations

Physical Chemistry Chemical Physics ◽

10.1039/c8cp02455c ◽

2018 ◽

Vol 20 (34) ◽

pp. 21988-21998 ◽

Cited By ~ 4

Author(s):

Guilherme C. Q. da Silva ◽

Thiago M. Cardozo ◽

Giovanni W. Amarante ◽

Charlles R. A. Abreu ◽

Bruno A. C. Horta

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Solvent Effects ◽

Trichloroacetic Acid ◽

Ab Initio Molecular Dynamics ◽

Aprotic Solvents ◽

Protic Solvents ◽

Dynamics Simulations ◽

Kinetics Of

The kinetics of trichloroacetic acid (TCA) decarboxylation strongly depends on the solvent in which it occurs, proceeding faster in polar aprotic solvents compared to protic solvents.