Flexibility of monomeric and dimeric HIV-I protease

Article Abstract:

The flexibility and stability of both monomeric and dimeric HIV-I PR (protease) are explored by 100 ns implicit solvent molecular dynamics simulation at 350 K with the aim to correlate the monomer stability with the dimerization mechanism. The partial stability of the monomer together with the flexibility of its termini suggests that the HIV-I PR is not a two-state dimer, but a three-state dimer with a marginally stable monomeric intermediate.

All Other Basic Organic Chemical Manufacturing, Vinyl Chloride Monomer, HIV (Viruses), HIV, Proteases, Chemical properties

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A Monte Carlo study of weak polyampholytes: Stiffness and primary structure influences on titration curves and chain conformations

Article Abstract:

Monte Carlo simulations are used for examining the influence of stiffness and primary structure on the conformation and titration curves of weak polyampholytes. It is shown that the primary structure plays a vital role in the acid/base properties as well as the charge distribution along the polymer backbone of a statistical rod-like polyampholyte.

Analysis, Volumetric analysis, Simulated annealing (Mathematics), Electrostatic interactions, Coulomb potential

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Flexibility, conformation spaces, and bioactivity

Article Abstract:

A new conceptual framework is presented for discussing and quantifying the bioactivity of flexible molecules.

Chemistry, Physical and theoretical, Physical chemistry, Molecules, Pharmaceutical chemistry

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