Estimation of Folding Probabilities and Φ Values From Molecular Dynamics Simulations of Reversible Peptide Folding

Peptide Folding ◽

Combination of Markov State Models and Kinetic Networks for the Analysis of Molecular Dynamics Simulations of Peptide Folding

The Journal of Physical Chemistry B ◽

10.1021/jp112158w ◽

2011 ◽

Vol 115 (22) ◽

pp. 7459-7471 ◽

Cited By ~ 7

Author(s):

Isolde H. Radford ◽

Alan R. Fersht ◽

Giovanni Settanni

Keyword(s):

Molecular Dynamics ◽

Peptide Folding ◽

Markov State ◽

Markov State Models ◽

State Models ◽

Molecular dynamics simulations of synthetic peptide folding

Proteins Structure Function and Bioinformatics ◽

10.1002/(sici)1097-0134(199606)25:2<202::aid-prot6>3.0.co;2-j ◽

1996 ◽

Vol 25 (2) ◽

pp. 202-214 ◽

Cited By ~ 37

Author(s):

Shen‐Shu Sung ◽

Xiong‐Wu Wu

Keyword(s):

Molecular Dynamics ◽

Synthetic Peptide ◽

Peptide Folding ◽

Structured Pathway across the Transition State for Peptide Folding Revealed by Molecular Dynamics Simulations

PLoS Computational Biology ◽

10.1371/journal.pcbi.1002137 ◽

2011 ◽

Vol 7 (9) ◽

pp. e1002137 ◽

Cited By ~ 6

Author(s):

Lipi Thukral ◽

Isabella Daidone ◽

Jeremy C. Smith

Keyword(s):

Molecular Dynamics ◽

Transition State ◽

Peptide Folding ◽

Estimating the Temperature Dependence of Peptide Folding Entropies and Free Enthalpies from Total Energies in Molecular Dynamics Simulations

Chemistry - A European Journal ◽

10.1002/chem.200701380 ◽

2008 ◽

Vol 14 (16) ◽

pp. 5039-5046 ◽

Cited By ~ 15

Author(s):

Ricard Boned ◽

Wilfred F. van Gunsteren ◽

Xavier Daura

Keyword(s):

Molecular Dynamics ◽

Temperature Dependence ◽

Peptide Folding ◽

Total Energies ◽

Protonation States in Molecular Dynamics Simulations of Peptide Folding and Binding

Current Pharmaceutical Design ◽

10.2174/1381612811319230003 ◽

2013 ◽

Vol 19 (23) ◽

pp. 4173-4181 ◽

Cited By ~ 12

Author(s):

Avraham Ben- Shimon ◽

Deborah E. Shalev ◽

Masha Y. Niv

Keyword(s):

Molecular Dynamics ◽

Peptide Folding ◽

Structure of phosphorus-selenium glasses: results from ab initio molecular dynamics simulations

Molecular Physics ◽

10.1080/002689700162045 ◽

2000 ◽

Vol 98 (11) ◽

pp. 701-707

Author(s):

Alessandro Sergi, Mauro Ferrario, Francesco Bu

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Ab Initio Molecular Dynamics ◽

Tracer diffusion in perfectly aligned liquid crystalline phases Kinetic theory and molecular dynamics simulations

Molecular Physics ◽

10.1080/00268979709482789 ◽

1997 ◽

Vol 91 (6) ◽

pp. 993-1003 ◽

Cited By ~ 1

Author(s):

ANJALI KHARE ◽

DAVID KOFKE ◽

GLENN EVANS

Keyword(s):

Molecular Dynamics ◽

Kinetic Theory ◽

Liquid Crystalline ◽

Tracer Diffusion ◽

Crystalline Phases ◽

Liquid Crystalline Phases ◽

ERRATUM Molecular dynamics simulations of liquid crystal phases using atomistic potentials

Molecular Physics ◽

10.1080/002689798167430 ◽

1998 ◽

Vol 95 (1) ◽

pp. 121-121

Author(s):

CARL MCBRIDE MARK R. WILSON JUDITH A. K.

Keyword(s):

Molecular Dynamics ◽

Liquid Crystal ◽

Crystal Phases ◽

Dynamics Simulations ◽

Liquid Crystal Phases

Nonequilibrium Molecular Dynamics Simulations of 3-Methylhexane: The Effect of Inter- and Intramolecular Potential Models on Simulated Viscosity

The Journal of Physical Chemistry A ◽

10.1021/jp971476g ◽

1997 ◽

Vol 101 (27) ◽

pp. 5026-5026

Author(s):

Maija Lahtela ◽

Tapani A. Pakkanen ◽

Richard L. Rowley

Keyword(s):

Molecular Dynamics ◽

Nonequilibrium Molecular Dynamics ◽

Potential Models ◽

Assessment of all-atom potentials for modeling membranes: molecular dynamics simulations of solid and liquid alkanes and crystals of phospholipid fragments

Journal de Chimie Physique ◽

10.1051/jcp/1997941482 ◽

1997 ◽

Vol 94 ◽

pp. 1482-1502 ◽

Cited By ~ 27

Author(s):

DJ Tobias ◽

K Tu ◽

ML Klein

Keyword(s):

Molecular Dynamics ◽

Dynamics Simulations ◽

Liquid Alkanes