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中文摘要：
围绕着生物体分子识别机制以及质子传递、能量传递及其相关的电荷传递方面的若干问题，用量子化学、分子力学及动力学模拟等理论方法，从分子层次上阐明生物分子识别机制，澄清分子间各类作用对识别的贡献，探讨各种环境和内在因素对分子识别的影响，找出改善识别特异性和亲合性的最佳方式。研究蛋白酶或DNA中质能传递机制，建立动力学模型，标度耦合传递协同性。结合构效分析及各类强弱相互作用的研究，探讨微环境因素、结构因素对质能传递的调控机制。开发一种新的能量储存及传递途径。发展紧束缚方法和半经验价键方法，实现生物大分子体系的线性标度计算。在深入研究生物大分子体系量子阱和超晶格结构的基础上，建立一套较为完整的描述生物大分子体系分子识别和质能传递的理论方案。为深入认识生物分子识别本质、优化调控质能传递机制，以及为基因选择药物的筛选和新型功能DNA生物传感器、分子探针等分子器件开发提供理论依据。
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期刊论文
Hetero-Ring-Expansion Design for Adenine-Based DNA Motifs: Evidence from DFT Calculations and Molecu
Metal Ions Regulate Radical Type and Proton-Coupled Electron Transfer Channel: σ-radical vs π-radica
Effect of Metal Ions Regulate Radical Type and Proton-Coupled Electron Transfer Channel: σ-radical v
On the Binding Strength Sequence for Nucleic Acid Bases and C60 with Density Functional and Dispersi
Excess Electron Solvation in an Imidazolium-Based Room-Temperature Ionic Liquid Revealed by Ab Initi
Isomerization of HNO to HON in the Singlet State Assisted by Amino Acid Residues and/or Water Molecu
Internucleotide J-Couplings and Chemical Shifts of the NH…N Hydrogen-Bonds in Radiation-Damaged Guan
Interaction site preference between carbon nanotube and nifedipine: A combined density functional th
Remarkable Metal Counterion Effect on the Internucleotide J-Couplings and Chemical Shifts of the N?H
Characterizing the Properties of the N7,N9-Dimethylguaninium Chloride Ion Pairs: Prospecting for the
Factors Determining the Deriving Force of DNA Formation: Geometrical Differences of Base Pairs, Dehy
Pairing strength and proton characters of the N7,N9-dimethylated GC and AT base pairs: a density fun
Theoretical Study on the Gas-Phase Acidity of Multiple Sites of Cu+?Adenine and Cu2+?Adenine Complex
States and Migration of an Excess Electron in a Pyridinium-Based Room-Temperature Ionic Liquid: An A
Theoretical study on the enantioselective α-amination reaction of 1,3-dicarbonyl compounds catalyzed
Theoretical studies on the coupling interactions in H2SO4...HOO....(H2O)n (n = 0–2) clusters: toward
Theoretical evidence on O–N type smiles rearrangement mechanism: a computational study on the intram
Assembly and Stabilization of Multi-Amino Acid Zwitterions by the Zn(II) Ion: A Computational Explor
Theoretical prediction of size-expansion effect on the C8-site activity in the modified guanine-cyto
The capture of .H and .OH radicals by vitamin C and implications for the new source for the formatio
Absorption and Fluorescence Emission Spectroscopic Characters of Naphtho-Homologated yy-DNA Bases an
Negative Dissociation Energy Phenomenon of Metastable H-Bonds as Revealed in Triplex DNA Hole Migrat
Tethered-Hopping Model for Protein-DNA Binding and Unbinding Based on Sox2-Oct1-Hoxb1 Ternary Comple
Solvation of Excess Electrons in LiF Ionic Pair Matrix:Evidence for a Solvated Dielectron from Ab In
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