[gmx-users] solvent evaporation modeling

[David van der Spoel]

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