Computational analysis of the proton translocation from Asp96 to Schiff base in bacteriorhodopsin
Article Abstract:
A study evaluated the potential energy change during the M -> N process in bacteriorhodopsin by ab initio quantum chemical and advanced quantum chemical calculations following molecular dynamics (MD) simulations. Results revealed that the energy change with the proton transfer in bacteriorhodopsin is strongly affected by the electrostatic environment created by charged amino acid residues, which are mainly the extracellular titrating amino acid residues, Glu194, Glu204, and Asp212.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Energy landscape of met-enkephalin and leu-enkephalin drawn using mutually orthogonal Latin squares sampling
Article Abstract:
Combinatorial sampling technique is used to identify 1500 low potential energy structures each for Met-enkephalin and Leu-enkephalin as well as a clustering procedure is used to reduce the sample to a set of unique conformations. The lowest energies are populated by many conformations and the multiplicity of favorable structures may be required for the enkephalins to bind multiple receptors.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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- Abstracts: Vibrational band assignments for the chiral modifier cinchonidine: implications for surface studies. Surface processes induced by collisions
- Abstracts: Rotational diffusion of coumarins in electrolyte solutions: The role of ion pairs. Rotational relaxation of non-dipolar probes in triton X-100 micelles in the presence of added salt: Correlation of lateral diffusion coefficient with "dry" micelle radiusRawlett, Adam M.