Communication: Microsecond peptide dynamics from nanosecond trajectories: A Langevin approach

Journal of Chemical Physics

Volumn 141, Issue 24, 2014, Pages

  Rzepiela, Andrzej J ^a,c   Schaudinnus, Norbert ^a   Buchenberg, Sebastian ^a   Hegger, Rainer ^b   Stock, Gerhard ^a  

^a UNIVERSITY OF FREIBURG   (Germany)

^b GOETHE UNIVERSITY   (Germany)

^c UNIVERSITY OF BASEL   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

DIFFERENTIAL EQUATIONS; FREE ENERGY; MOLECULAR DYNAMICS; PEPTIDES; REACTION KINETICS; TIME SERIES;

BIOMOLECULAR SYSTEM; CONFORMATIONAL DYNAMICS; CONFORMATIONAL SPACE; DYNAMICAL FEATURES; FREE ENERGY LANDSCAPE; MARKOV STATE MODELS; MOLECULAR DYNAMICS SIMULATIONS; REACTION COORDINATES;

TRAJECTORIES;

PEPTIDE; WATER;

ALGORITHM; CHEMISTRY; COMPUTER PROGRAM; CONFORMATION; DIFFUSION; MOLECULAR DYNAMICS; TIME;

ALGORITHMS; DIFFUSION; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; PEPTIDES; SOFTWARE; TIME FACTORS; WATER;

EID: 84919740907     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4904894     Document Type: Article

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42. See the supplementary material at http://dx.doi.org/10.1063/1.4904894 E-JCPSA6-141-015501 for (Fig. S1) a network representation of the free energy landscape, (Fig. S2) results for PCs 3-5, (Fig. S3) distributions of starting points of the short trajectories, and (Fig. S4) comparisons of PCs from reference and approximate calculations.