An efficient deformation-based global optimization method for off-lattice polymer chains: self-consistent basin-to-deformed-basin mapping (SCBDBM). Application to united-residue polypeptide chains

Article Abstract:

A method for surmounting a protein folding problem involving the multiple-minima was proposed. The location of a group of large basins containing low-energy minima in the original energy surface was the underlying principle of the method. This was achieved by coupling the superbasins in the original surface to basins in a highly deformed energy surface. To carry out the deformation, the distance scaling method and the diffusion equation method were implemented.

Polymers, Polypeptides

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Theoretical calculations of heteroconjugation equilibrium constants in systems modeling acid-base interactions in side chains of biomolecules using the potential of mean force

Article Abstract:

The potentials of mean force are determined for ionic heterocomplexes. The resulting heteroconjugation equilibrium constants are calculated.

Science & research, Analysis, Chemistry, Physical and theoretical, Physical chemistry, Biomolecules, Atomic properties, Acid-base equilibrium

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