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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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Chemical Research in Chinese Universities 2017年第2期33卷 239-247页

作者： Li, Hui Zou, Huiyuan Liu, Linlin Zhao, Dongxia Yang, Zhongzhi School of Chemistry and Chemical Engineering Liaoning Normal University Dalian P. R. China

We used ABEEMon（atom-bond electronegativity equalization method） polarizable force field（ABEEMσπ PFF） method combined with QM and molecular dynamics-free energy perturbation（MD-FEP） methods to investigatethe function of water molecules in hydrolysis process of ImH[trans-Ru（Im）2Cl4]（ICR）. The activation free energiesobtained 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 fluctua-ting charge model has the following good characteristics：（1） not only atomic charge regions but also σ,π bond andlone pair charge regions are explicitly represented for a molecule; （2） the region charges are geometry dependent andcalculated from time to time in the dynamic simulation without any iterative procedure so that its performance istime-saving compared with the Drude model and induced dipole model.

关键词： Atom-bond electronegativity equalization method(ABEEMσπ) polarizable force field Quantum mecha-nics/molecular mechanics(QM/MM) Molecular dynamics-free energy perturbation Hydrolysis mechanism Activationfree energy

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Analytical polarizable Continuum Model for Wavelets on NURBS Patches

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Applied Mathematics 2017年第8期8卷 1045-1073页

作者： Maharavo Randrianarivony Pappelweg 7 Zimmer 21 Sankt Augustin Germany

This article concerns the application of wavelet techniques on molecular surfaces constituted of four-sided patches. The polarizable Continuum Model, which is governed by the Poisson-Boltzmann equation, is treated by means of boundary integral equations. The media inside and outside the molecular surface consist respectively of the solute and the solvent. For a given electrically charged molecule, the principal unknown is the electrostatic solvation energy when the permittivity is specified. The wavelet basis functions are constructed on the unit square which are subsequently mapped onto the patches that are assumed to be isotropically shaped and to admit similar surface areas. The initial transmission problem is recast as an integral equation in term of both the single and the double layers. Domain decomposition preconditioner serves as acceleration of the linear solver of the single layer which is badly conditioned.

关键词： polarizable Continuum Model Wavelet Poisson-Boltzmann Patch Electrostatic Solvation Energy

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Theoretical study on the hydrolysis mechanism of N,N-dimethyl-N′-(2′,3′-dideoxy-3′-thiacytidine)formamidine

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Science China Chemistry 2008年第10期51卷 911-917页

作者： ZHANG Chang1 & XUE Ying2? 1 College of Chemistry and Environment Protection Engineering, Southwest University for Nationalities, Chengdu 610041, China 2 College of Chemistry, Sichuan University, Chengdu 610064, China College of Chemistry and Environment Protection Engineering Southwest University for Nationalities Chengdu China College of Chemistry Sichuan University Chengdu China

The hydrolysis mechanisms of N,N-dimethyl-N′-(2′,3′-dideoxy-3′-thiacytidine)formamidine (FA-3TC) in the gas phase and in aqueous solution were studied by use of the density functional theory B3LYP/6-31+G(d, p) method. Two possible reaction pathways in the title reaction were considered. In one pathway water attacks the C=N double bond first (path A) while in the other water attacks the C—N single bond first (path B). The calculated results indicate that the first step in both pathways is the rate-limiting process and path A is more favorable than path B in the gas phase. The effect of solvent water on the title reaction was assessed at the B3LYP/6-31+G(d, p) level of theory based on the po-larizable continuum model (CPCM). In water the first mechanism (path A) is also favored.

关键词： N N-dimethyl-N′-(2′ 3′-dideoxy-3′-thiacytidine)formamidine hydrolysis solvent effect B3LYP polarizable continuum model

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Electronic polarization in dipolar organic molecular semiconductors:The case study of 1,2,3,4-tetrafluoro-6,7-dimethylnaphthalene crystal

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Chinese Chemical Letters 2020年第3期31卷 797-800页

作者： Xiaoyi Ma Yuanping Yi Beijing National Laboratory for Molecular Sciences CAS Key Laboratory of Organic SolidsCAS Research/Education Center for Excellence in Molecular SciencesInstitute of ChemistryChinese Academy of SciencesBeijing 100190China University of Chinese Academy Sciences Beijing 100049China

Electronic polarization has an important impact on the site energies of charge carriers that play a key role in determining the charge transport in organic *** molecules have strong intermolecular interactions and widespread applications in organic *** r,compared with nonpolar organic semiconductors,electronic polarization for dipolar systems has been rarely ***,taking 1,2,3,4-tetrafluoro-6,7-dimethylnaphthalene as representative,we have calculated the electronic polarization energies of dipolar organic molecular crystals by means of a polarizable forcefield ***,our results point to that the polarization energies for this dipolar system are similar to those of nonpolar *** addition,theπ-πstack contributes only about 30%~40%to the total polarization energy,thus the polarization effects along the three dimensions should be treated equally even for the one-dimensional stacking crystals.

关键词： Electronic polarization Dipolar Organic semiconductors Charge transport polarizable force field

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Electrostatic and Magnetostatic Forces That Arise from Electrostatic and Magnetostatic Pressures

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Journal of Electromagnetic Analysis and Applications 2019年第3期11卷 25-40页

作者： José-Luis Jiménez-Ramírez Ignacio Campos-Flores José-Antonio-Eduardo Roa-Neri Departamento de Física Facultad de Ciencias Universidad Nacional Autónoma de México CDMX México área de Física Teórica y Materia Condensada División de Ciencias Básicas e Ingeniería Universidad Autónoma Metropolitana Unidad Azcapotzalco México D. F. México

With the insight provided by a balance equation of electromagnetic momentum, we compare the force on a dielectric slab inside a capacitor with the force on a magnetizable rod inside a solenoid. We conclude that these forces are not exactly analogous, as usually thought. We present a device that is a proper analogy of the case of a dielectric slab inside a capacitor. Our analysis shows the significance of the electrostatic and magnetostatic pressures to the understanding of these effects and shows the conceptual differences between both cases.

关键词： polarizable Electric and Magnetic Media Electric and Magnetic Pressures Electromagnetic Force Densities Macroscopic Maxwell Equations Balance Equations of Electromagnetic Momentum

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