Den 2019-12-02 kl. 00:03, skrev SAKO MIRZAIE:
Hi All,
I want to simulate a polymer: protein system in a way that water solvent
will evaporated gradually. How should I do that? What parameters are needed
to be included in the mdp file.
Best
Alexandra Patriksson, Erik Marklund and David van der Spoel: Proteins
Structures under Electrospray Conditions Biochemistry 46 pp. 933-945 (2007)
Yaofeng Wang, Daniel Larsson and David van der Spoel: Encapsulation of
Myoglobin in a CTAB micelle - A Simulation Study Biochemistry 48 pp.
1006-1015 (2009)
Erik Marklund, Daniel Larsson, Alexandra Patriksson, David van der Spoel
& Carl Caleman: Structural stability of electrosprayed proteins:
temperature and hydration effects Phys. Chem. Chem. Phys. 11 pp.
8069-8078 (2009)
Friemann, Rosmarie; Larsson, Daniel; Wang, Yaofeng; Van der Spoel,
David: Molecular Dynamics Simulations of a Membrane Protein-Micelle
Complex in vacuo J. Amer. Chem. Soc. 131 pp. 16606-16607 (2009)
And a review in
David van der Spoel, Erik G. Marklund, Daniel S. D. Larsson and Carl
Caleman: Proteins, Lipids and Water in the Gas Phase Macromolecular
Bioscience 11 pp. 50-59 (2011)
--
David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.
http://www.icm.uu.se
--
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