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中文摘要：
生物分子水溶液是复杂的大体系，面对研究其非共价相互作用的严峻挑战，本项目在'提出概念、建立模型、发展方法、探索规律和应用'上，取得了系统原创性的成果。提出化学键电荷区域电负性的概念，发展ABEEM分子模型，合理描写分子的电荷分布，能很好反映分子间和分子内的相互作用和极化效应；进而，建立和发展了ABEEM浮动电荷分子力场，是新一代先进的分子力场，其广泛应用结果表明，它优于其它现存的分子力场（已申请一个专利）。依据ABEEM模型或力场，建立氢键强度原位估算方法和氢键的偶极作用计算方法，结果达到ab initio MP2水平，提出芳胺离子致癌和去质子化新机理，发展ABEEM/GB和LIE计算结合自由能的新方法，应用于探讨受体与配体的分子识别机理以及酶与酶抑制剂的作用机制。提出分子形貌新概念，创立分子形貌理论。分子形貌不仅描写了分子的形状和大小，同时展示了前沿电子密度，指示着分子间相互作用或识别的方位和反应性。依据分子形貌理论，首次提出化学键心的概念，它与化学键振动定量密切相关；提出区分共价作用和非共价作用的精密定量判据和图形表示；形象和定量揭示马氏反反应的分子识别和反应机理。
结论摘要：
英文主题词Aqueous biological systems; Noncovalent interactions; Atom-bond molecular model; ABEEM/MM; Molecular face theory
成果综合统计
期刊论文
会议论文
专利
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著作
期刊论文
Theoretical investigation of the stereoselectivity of some Diels-Alder reactions involving cyclopent
Rapid Evaluation of the Binding Energies in Hydrogen-Bonded Amide–Thymine and Amide–Uracil Dimers in
Estimation on the Intramolecular 10-Membered Ring N-H center dot center dot center dot O=C Hydrogen-
ESTIMATION ON THE INTRAMOLECULAR 8-AND 12-MEMBERED RING N-H center dot center dot center dot O=C HYD
ABEEM sigma pi FLUCTUATING CHARGE FORCE FIELD APPLIED TO ALANINE DIPEPTIDE AND ALANINE DIPEPTIDE-WAT
Investigation of the Molecular Surface Area and Volume: Defined and Calculated by the Molecular Face
Theoretical studies on the hydration of formic acid by ab initio and ABEEM sigma pi fluctuating char
Investigation on the Individual Contributions of N-H center dot center dot center dot O=C and C-H ce
Theoretical studies of uracil-(H2O)(n) (n=1-7) clusters by ab initio and ABEEM sigma pi/MM fluctuati
Theoretical Analysis of Gas-Phase Front-Side Attack Identity S(N)2(C) and S(N)2(Si) Reactions with R
Molecular face - A novel molecular model showing both molecular spatial contour and frontier electro
MOLECULAR DYNAMICS STUDIES ON Fe2+, Co2+, AND Ni2+ AQUEOUS SOLUTIONS BASED ON ABEEM/MM FLUCTUATING C
Study on complexes of trypsin and its inhibitors by means of atom-bond electronegativity equalizatio
Modeling mechanisms of unusual benzene imine N6 adduct formation in carcinogenic reactions of arylni
会议论文
Molecular Face Theory (MFT) II. The Topology Analysis of the (PAEM) and Correlation between the Elec
Molecular Face Theory (MFT) I. Molecular Face and local descriptors of reactivity mapping on the mol
An analytic function for quick simulate of the N-H…O=C hydrogen- bonding interaction in peptides and
The Mixed Quantum Classical Molecular Dynamics Study of Diatomic Molecule Vibrational Frequency Shif
Molecular dynamics simulations of LiCl association and NaCl association in water by means of ABEEM/M
A novel molecular intrinsic characteristic frontier electron density approach for demonstrating Mark
Theoretical study on the intramolecular seven- and ten-membered ring N-H···O=C H-bond energies for g
Molecular Face Theory (MFT) III. Molecular Surface Area and Volume Defined and Calculated from the M
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