NMR solvent shifts of adenine in aqueous solution from hybrid QM/MM molecular dynamics simulations

Article Abstract:

The hybrid quantum/classical (QM/MM) calculations of the aqueous solvent effect on adenine with respect to the [super 1]H and [super 15]N NMR resonance lines and their solvent shifts are presented. The results have indicated that the proper incorporation of electrostatic effects is very important for a correct assignment of the experimental NMR resonances and that the QM/MM scheme is suitable for a reliable description for such effects.

Adenine, Analysis, Nuclear magnetic resonance, Aqueous solution reactions, Chemical properties, Atomic properties, Report

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Duocarmycins binding to DNA investigated by molecular simulation

Article Abstract:

Duocarmycins derivatives are potent antitumor agents, whose cytotoxic activity arises from their covalent binding to DNA nucleobases, mainly to adenines. These molecules contain a variable number of substituted aromatic ring systems, connected via an amide link to the reactive moiety, a cyclopropyl-indole condensed with a substituted pyrrole ring.

Molecular structure, DNA-ligand interactions, DNA binding, Pyrrole, Pyrroles

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Cisplatin binding to DNA oligomers from hybrid car-parrinello/molecular dynamics simulations

Article Abstract:

The structure and binding of cisplatin to DNA in aqueous solution is studied using QM/MM methodology. This approach proves to be a valuable model for classical molecular dynamics simulation, which allows for a parameter free treatment of the metal-coordination geometry.

Deoxyribonucleic Acid, DNA, Electric properties, Cisplatin, Structure

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