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.

Analysis, Molecular dynamics, Electrostatics, Mechanical properties, Bacteriorhodopsin, Structure, Potential energy

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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.

Science & research, Research, Chemistry, Physical and theoretical, Physical chemistry, Enkephalins, Atomic properties

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