Phosphorylation reaction in cAPK protein kinase-free energy quantum mechanical/molecular mechanics simulations

Article Abstract:

A combined quantum mechanical and molecular mechanics (QM/MM) approach is used for analyzing the phosphorylation reaction in c-AMP-dependent protein kinase. Lys-168 has maintained a hydrogen bond to a transferring phosphoryl group throughout a reaction process and this interaction has increased in the product state and has contributed to its stabilization.

Models, Analysis, Quantum theory, Quantum mechanics, Phosphorylation, Adenosine triphosphate, ATP, Cyclic adenylic acid, Cyclic adenosine monophosphate

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Thermodynamic studies of drug-[alpha]-cyclodextrin interactions in water at 298.15 K: promazine hydrochloride/chlorpromazine hydrochloride + [alpha]-cyclodextrin + [H.sub.2]O systems

Article Abstract:

Vapor pressure osmometer is used for obtaining the osmotic coefficients for a binary aqueous solution of two drugs, promazine hydrochloride (PZ) and chloropromazine hydrochloride (CPZ). The activity coefficients are higher for PZ and lower for CPZ than that predicted on the basis of the Debye-Huckel limiting law for a 1:1 electrolyte.

Cyclodextrins, Osmosis, Chemical properties, Promazine

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Gibbs ensemble simulations of vapor/liquid equilibrium using the flexible RWK2 water potential

Article Abstract:

Gibbs ensemble Monte Carlo simulations of water vapor/liquid equilibrium (VLE) are reported using the flexible fixed charge RWK2 water-water potential. Fixing the bond lengths and HOH angle in the RWK2 interaction at their isolated molecule minimum energy values leads to significant deterioration of the VLE predictions obtained.

Methods, Liquids, Simulated annealing (Mathematics), Water vapour, Water vapor

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