The effect of salvation on biomolecular conformation: 2-amino-1-phenylethanol
Article Abstract:
Molecular mechanics simulations are used for examining the effect of bulk aqueous salvation on the conformational behavior of 2-amino-1-phenylethanol in both its neutral and protonated forms. The role of the solvent in mediating interactions between the different functional groups within the molecule has shown that in noradrenaline the catechol groups will be able to interact with the other functional groups, thus influencing the behavior of the molecule.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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Theoretical study of aqueous N-acetyl-L-alanine N'-methylamide: structures and Raman, VCD, and ROA spectra
Article Abstract:
A study was conducted to analyze aqueous N-acetyl-L-alanine N'-methylamide (AAMA) structures. The hydration effect of AAMA using the self-consistent reaction field was also examined. The hessians and atomic polar tensors were determined for the four lowest energy optimized structures. Experimental results indicated that explicit water molecules support a critical role in stabilizing conformations of AAMA that may not be stable in the isolated state.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1998
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A diffusive anomaly of water in aqueous sodium chloride solutions at low temperatures
Article Abstract:
Molecular dynamics simulations are used for the self-diffusion coefficient of water in aqueous sodium chloride solutions at low temperatures. The freezing point depression of aqueous sodium chloride solutions have shown that the self-diffusion coefficient of water in supercooled sodium chloride solutions is higher than that in pure water at the same temperature.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2008
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