Studies on Hydrolysis Mechanism of Anticancer Ruthenium Drug ImH[trans-Ru(Im)2Cl4] via ABEEMσπ Polarizable Force Field Combined with QM and MD-FEP

doi:10.1007/s40242-017-6401-x

Abstract

Abstract:

We used ABEEMσπ(atom-bond electronegativity equalization method) polarizable force field(ABEEMσπ PFF) method combined with QM and molecular dynamics-free energy perturbation(MD-FEP) methods to investigate the function of water molecules in hydrolysis process of ImH[trans-Ru(Im)₂Cl₄](ICR). The activation free energies obtained via MD-FEP calculation are in fair agreement with the experimental data. In addition, QM/MM(ABEEM) rationally describes the charge distributions and the electrostatic interaction between molecules. ABEEMσπ fluctuating charge model has the following good characteristics:(1) not only atomic charge regions but also σ, π bond and lone pair charge regions are explicitly represented for a molecule; (2) the region charges are geometry dependent and calculated from time to time in the dynamic simulation without any iterative procedure so that its performance is time-saving compared with the Drude model and induced dipole model.

Key words: Atom-bond electronegativity equalization method(ABEEMσπ) polarizable force field, Quantum mechanics/molecular mechanics(QM/MM), Molecular dynamics-free energy perturbation, Hydrolysis mechanism, Activation free energy

LI Hui, ZOU Huiyuan, LIU Linlin, ZHAO Dongxia, YANG Zhongzhi. Studies on Hydrolysis Mechanism of Anticancer Ruthenium Drug ImH[trans-Ru(Im)₂Cl₄] via ABEEMσπ Polarizable Force Field Combined with QM and MD-FEP[J]. Chemical Research in Chinese Universities, 2017, 33(2): 239-247.

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Studies on Hydrolysis Mechanism of Anticancer Ruthenium Drug ImH[trans-Ru(Im)₂Cl₄] via ABEEMσπ Polarizable Force Field Combined with QM and MD-FEP

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