Water molecular dynamics

Dang L X, J E Rice, J Caldwell and P A Kollman 1991. Ion Solvation in Polarisable Water Molecular Dynamics Simulations. Journal of the American Chemical Society 113 2481-2486. 

Membrane-Interaction (MI)-QSAR approach developed by Iyer et al. was used to develop predictive models of some organic compounds through BBB, and to simulate the interaction of a solute with the phospholipide-rich regions of cellular membranes surrounded by a layer of water. Molecular dynamics simulations were used to determine the explicit interaction of each test compound with the DMPC-water model (a model of dimyristoylphosphatidylcholine membrane monolayer, constructed using the software Material Studio according to the work done by van der Ploeg and Berendsen). Six MI-QSAR equations were constructed (Eqs. 74-79) ... 

The of Fe +aq is affected by the presence of anions due to their interactions with the aquacation formation quotients have been estimated. Fe " "aq is hydrolyzed to a much smaller extent in 80% (w/w) DMSO + water than in water. Molecular dynamics simulation of iron(III) and its hydrolysis products successfully matched the known pKi value, but was unsuccessful in reproducing... 

D. Bertolini and A. Tani, Thermal conductivity of water molecular dynamics and generalized hydrodynamics results, Phys. Rev. E, 56 (1997) 4135-4151. 

A. Morita, M. Sugiyama, H. Kameda, S. Koda, D. R. Hanson Mass accommodation coefficient of water molecular dynamics simulation and revised analysis of droplet train/flow reactor experiment, J. Phys. Chem. B 108, 9111-9120 (2004). 

Dang, L. X. Rice, J. E. Kollman, P. A. (1990) The Effect of Water Models on the Interaction of the Sodium-Chloride Ion Pair in Water Molecular Dynamics Simulation, Journal of Chemical Physics 93, 7528-7529... 

Dang LX, Rice JE, Caldwell J et al (1991) Ion solvation in polarizable water molecular dynamics simulatirais. J Am Chem Soc 113 2481—2486... 

Dmchok M, Vlachy V, Dill KA (2009) Explicit — water molecular dynamics study of a short — chain 3,3 ionene in solution with sodium halides. J Chem Phys 130 134903-1-134903-8. doi 10.1063/1.3078268... 

Morita, A., Kanaya, Y., Francisco, J.S. Uptake of the HO2 radical by water molecular dynamics calculations and their implications for atmospheric modeling. J. Geophys. Res. 109(009201), 10 (2004a). doi 10.1029/2003JD004240... 

Effect of Urea on Peptide Conformation in Water Molecular Dynamics and Experimental Characterization. 

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