Modeling effects of oxyanion hole on the ester hydrolysis catalyzed by human cholinesterases

Article Abstract:

Molecular dynamics (MD) simulations and hydrogen bonding energy (HBE) calculations performed on the preactive enzyme-substrate complex (ES), transition state (TS1), and intermediate (INTI) for AChE/BchE-catalyzed hydrolysis of Ach/cocaine provides physical insights into the hydrogen bonding of the substrate with the oxyanion hole of AChE/BChE and its role in stabilizing the transition state. The results suggest that the oxyanion hole of AChE or BChE may lower the energy barrier of the ACh hydrolysis by about 5.4 or 4.4 kcal/mol.

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Tribochemical reaction dynamics of phosphoric ester lubricant additive by using a hybrid tight-biding quantum chemical molecular dynamics method

Article Abstract:

A hybrid tight-binding quantum chemical molecular dynamics method was adopted to study the atomistic behavior of the phosphoric ester molecule on the nascent Fe surface under boundary lubrication conditions. Phosphoric ester was shown to interact with the nascent Fe surface forming both covalent and ionic bonds and it was found that friction influences the formation and dissociation of covalent bonds.

Density functionals, Density functional theory, Quantum chemistry, Structure

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Molecular dynamics simulation of cocaine binding with human butyrylcholinesterase and its mutants

Article Abstract:

A study is performed where a detailed computational study of cocaine binding with wild-type and mutant butyrylcholinesterase (BChE) starting from the available X-ray crystal structure of wild-type BChE is performed. The molecular dynamics simulation-based computational protocol is reliable in prediction of the catalytic activity of BChE mutants for (-) cocaine hydrolysis.

Cocaine, Hydrolysis

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