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Documents Molecular dynamics simulations and membrane protein structure quality Anthony Ivetac and Mark S. P.....

Slide 1Molecular dynamics simulations and membrane protein structure quality Anthony Ivetac and Mark S. P. Sansom European Biophysics Journal, Volume 37, Number 4, April…

Documents Copyright © 2012, SCM. ADF seminar UD, 23 March 2012 Fast approximate methods for global chemical.....

Slide 1 Copyright © 2012, SCM. ADF seminar UD, 23 March 2012 Fast approximate methods for global chemical insight: DFTB, COSMO-RS, ReaxFF Fedor Goumans Scientific Computing…

Documents ß-heptapeptide CC CC CC MD: rmsd 0.14 Å NMR structure (3 1 Helix) Reversibly folds on 10 -20 ns...

ß-heptapeptide C C C Reversibly folds on 10 -20 ns time scale (X. Daura et al.) 7 residues, in methanol (less atoms):  3000 at ~ 0.2 - 1 ns / hour (GROMACS)…

Documents Comparative Study of NAMD and GROMACS

Comparative Study of NAMD and GROMACS Yanbin Wu, Joonho Lee and Yi Wang Team Project for Phy466 May 11, 2007 Outline Motivation Simulation Set-up Procedure Result and analysis…

Documents Molecular dynamics (2) Langevin dynamics NVT and NPT ensembles.

Slajd 1 Molecular dynamics (2) Langevin dynamics NVT and NPT ensembles Langevin (stochastic) dynamics Stokesâ law Wiener process gi â the friction coefficient of the ith…

Documents ß-heptapeptide

ß-heptapeptide C C C Reversibly folds on 10 -20 ns time scale (X. Daura et al.) 7 residues, in methanol (less atoms):  3000 at ~ 0.2 - 1 ns / hour (GROMACS)…