Molecular dynamics simulations of biotin in aqueous solution

Article Abstract:

A study was conducted, using the molecular dynamics simulations, to examine the conformational properties and dynamics of biotin in explicit water. The result reveals that biotin in aqueous solution is highly flexible and jumps between extended, semifolded, and folded states.

Crystals, Crystal structure

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Different weak C-H. . . O contacts in N-methylacetamide-water system: molecular dynamics simulations and NMR experimental study

Article Abstract:

Molecular dynamics simulations of an all-atom-methylacetamide (NMA) model and a refined SPC model are presented. It is found that the two-methyl groups in the NMA molecule have different capabilities in forming weak C-H. . . O contacts in the NMA-water system.

Molecular structure, Atomic properties, Methyl groups, Methyl compounds

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Theoretical study of cooperativity of biotin

Article Abstract:

The theoretical studies of H-bonding cooperativities in the ureido group of biotin which provides insight into catalytic mechanism of biotin is discussed.

Hydrogen bonding, Hydrogen bonds, Catalysis, Structure

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