欢迎您！东篱公司
退出
-
申报数据库
-
立项数据库
-
成果数据库
-
项目获奖数据库
中文摘要：
采用传统水分子力场模型（SPC,TIPnP（n=3-5））和极化模型（POL3,DANG,AMOEBA,SPC-FQ,TIP4P-FQ）对水分子二聚体团簇性质进行了比较和研究.以从头计算和实验数据为依据,分析水分子在外场作用下体系的静电极化、电荷转移和分子结构变化.通过水分子二聚体结合能和各分解能量项评价极化静电势能在双分子结合能中的地位和作用,以及各水分子力场的适用性.通过水分子团簇多体相互作用能的计算,展示不同极化水分子力场定量计算极化能量的实际能力.通过对力场模型结果的对比和分析,为进一步发展极化力场模型,并应用到其他体系提供借鉴和依据.
英文摘要：
Several classical water models （SPC, TIPnP （n=3-5）） and polarizable water models （POL3, DANG, AMOEBA, SPC-FQ, TIP4P-FQ）, combining the results of ab initio methods were employed to study the properties of water clusters, such as structures, dipoles, induced dipoles, charge transfer, polarized energies, many-body energies and binding energies, and were evaluated against the related literature works. Whether the polarized effect could be neglected in the modelng of water clusters, it was judged by the total potential and the decomposed energy terms. All in all, the polarizable water models, especially the induced multiple model （AMOEBA）, do better job than classical fixed charge models. Fluctuating charge and four sites model are more realistic to be applied to the biological sytems in consideration of the balance of efficiency and accuracy. The comparable studies of this paper provide a reference for developing the polarized models and applying them to other systems.
同期刊论文项目
同项目期刊论文
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
期刊信息
位置：