DERIVATION OF INTERMOLECULAR INTERACTION POTENTIAL FUNCTIONS BASED ON THE CAMBRIDDGE STRUCTURAL DATABASE
基于剑桥结构数据库的分子间相互作用势函数的推导
基本信息
- 批准号:10304052
- 负责人:
- 金额:$ 3.39万
- 依托单位:
- 依托单位国家:日本
- 项目类别:Grant-in-Aid for Scientific Research (A)
- 财政年份:1998
- 资助国家:日本
- 起止时间:1998 至 2000
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
Derivation of intermolecular potential functions for the atomistic simulation has met difficulties due the lack of appropriate models for intermolecular forces. We propose here an entirely new and non-empirical approach to this problem, which uses Cambridge Structural Database as the source of information on the intermolecular interactions among organic molecules. The method uses inverse probability density distribution of the 3D geometry of pertinent structural fragments to convert structural information into energy functions. We tested the idea by using C=O...H-O ketone/alcohol hydrogen bonding as a test case and modeled its 3D energy surface.Version 5.16 of CSD was used which contains more than 190,000 crystal structures of organic compounds. Hydrogen bonding structural fragments (631) with high quality were extracted and the distributions of their structural parameters were fit the known potential functions of hydrogen bonding. We found that a combination of modified Lippincott-Sch … More roder potential for bond stretch, single Gaussian for out-of-plane deformation and a linear combination of two Gaussian functions for in-plane deformation fits best.The first 3D potential function set for the C=O...H-O type hydrogen bond satisfactorily reproduced the well-known 3D energy surface having shallow and double minima along the direction of non-bonded orbitals on a carbonyl group. Extension of this procedure for other types and forms of intermolecular interactions should provide a set of potential functions and a set of appropriate parameters useful for realistic simulations, especially for the dynamic behaviors of bio-molecules including proteins, sugars and DNA. It is well-recognized that by far the most important but the least understood among the steric terms is the intermolecular interactions, but our approach should give a realistic solution to this problem.One of the ambitious applications of the force field that we will eventually obtain will be a priori determination of crystal structure from chemical formula alone. Less
由于缺乏适当的模型,我们在这里提出了新的和非经验的方法,用于在有机分子之间进行分子之间的相互作用,因此,原子模拟的分子势函数已达到。相关物的几何形状倾斜结构内部函数。提取了高质量的片段(631),其结构参数适合氢键的已知potetial函数。对于C = O ... H型氢键令人满意地再现了羰基上非键轨道的众所周知的方向。适当的参数可用于现实的生物分子的动态行为,包括蛋白质,糖和DNA。先验地确定单独的化学公式
项目成果
期刊论文数量(40)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
F.Uhlik: "Thermodynamic properties of He@C60"Fullerene Sci. Technol.. 8. 453-460 (2000)
F.Uhlik:“He@C60 的热力学性质”富勒烯科学。
- DOI:
- 发表时间:
- 期刊:
- 影响因子:0
- 作者:
- 通讯作者:
Zhao, X. ; Slanina, Z. ; Ozawa, M. ; Osawa, E. ; Deota, P. ; Tanabe, K.: "C_<32> : Computations of the Low-Energy Cages with Four-Membered Rings"Fullerene Sci. Technol.. 8[6]. 595-613 (2000)
赵X.;
- DOI:
- 发表时间:
- 期刊:
- 影响因子:0
- 作者:
- 通讯作者:
M.Ozawa, E.Osawa: "Additives to Improve the Yield of Fullerenes from the Combustion of Benzene" Carbon. (印刷中). (1999)
M.Ozawa、E.Osawa:“提高苯燃烧中富勒烯产量的添加剂”(正在出版)。
- DOI:
- 发表时间:
- 期刊:
- 影响因子:0
- 作者:
- 通讯作者:
Z.Slanina ほか3名: "Enthalpy-Entropy Interplay for C_<36> lages : B3LYP/6-3LG^*Calculations"J.Chem.Phys.. 113・12. 4933-4937 (2000)
Z.Slanina 和其他 3 人:“C_<36> lags 的熵-熵相互作用:B3LYP/6-3LG^* 计算”J.Chem.Phys.. 113・12 (2000)。
- DOI:
- 发表时间:
- 期刊:
- 影响因子:0
- 作者:
- 通讯作者:
Braun T. ; Osawa, E. ; Detre, C. ; Toth, I.: "On some analytical aspects of the determination of fullerenes in samples from the permian/triassic boundary layers"Chem. Phys. Lett.. 348. 361-362 (2001)
布劳恩·T.;
- DOI:
- 发表时间:
- 期刊:
- 影响因子:0
- 作者:
- 通讯作者:
{{
item.title }}
{{ item.translation_title }}
- DOI:
{{ item.doi }} - 发表时间:
{{ item.publish_year }} - 期刊:
- 影响因子:{{ item.factor }}
- 作者:
{{ item.authors }} - 通讯作者:
{{ item.author }}
数据更新时间:{{ journalArticles.updateTime }}
{{ item.title }}
- 作者:
{{ item.author }}
数据更新时间:{{ monograph.updateTime }}
{{ item.title }}
- 作者:
{{ item.author }}
数据更新时间:{{ sciAawards.updateTime }}
{{ item.title }}
- 作者:
{{ item.author }}
数据更新时间:{{ conferencePapers.updateTime }}
{{ item.title }}
- 作者:
{{ item.author }}
数据更新时间:{{ patent.updateTime }}
OSAWA Eiji其他文献
OSAWA Eiji的其他文献
{{
item.title }}
{{ item.translation_title }}
- DOI:
{{ item.doi }} - 发表时间:
{{ item.publish_year }} - 期刊:
- 影响因子:{{ item.factor }}
- 作者:
{{ item.authors }} - 通讯作者:
{{ item.author }}
{{ truncateString('OSAWA Eiji', 18)}}的其他基金
Search of Natural Fullerenes in Chinese Coal Layers
中国煤层中天然富勒烯的寻找
- 批准号:
11691149 - 财政年份:1999
- 资助金额:
$ 3.39万 - 项目类别:
Grant-in-Aid for Scientific Research (B)
Formation mechanism of fullerenes
富勒烯的形成机理
- 批准号:
11165222 - 财政年份:1999
- 资助金额:
$ 3.39万 - 项目类别:
Grant-in-Aid for Scientific Research on Priority Areas (A)
PREPARATION OF FULLERENES BY INCOMPLETE
不完全富勒烯的制备
- 批准号:
08554030 - 财政年份:1996
- 资助金额:
$ 3.39万 - 项目类别:
Grant-in-Aid for Scientific Research (B)
Comprehensive Research on Carbon Clusters
碳团簇综合研究
- 批准号:
05233106 - 财政年份:1993
- 资助金额:
$ 3.39万 - 项目类别:
Grant-in-Aid for Scientific Research on Priority Areas
Computational Chemical Software to Aid in the Structural Determination of Organic Molecules by Means of Nuclear Magnetic Resonance
计算化学软件有助于通过核磁共振确定有机分子的结构
- 批准号:
03554020 - 财政年份:1991
- 资助金额:
$ 3.39万 - 项目类别:
Grant-in-Aid for Developmental Scientific Research (B)
Solution Conformation of Flexible Organic Molecules
柔性有机分子的溶液构象
- 批准号:
63470011 - 财政年份:1988
- 资助金额:
$ 3.39万 - 项目类别:
Grant-in-Aid for General Scientific Research (B)
相似国自然基金
高压地层水力压裂声发射能量结构函数研究
- 批准号:
- 批准年份:2022
- 资助金额:56 万元
- 项目类别:面上项目
CMS实验上喷注能量关联函数测量和强耦合常数抽取
- 批准号:
- 批准年份:2022
- 资助金额:55 万元
- 项目类别:面上项目
形变格林函数能量密度泛函理论及其对奇特核的研究
- 批准号:
- 批准年份:2022
- 资助金额:33 万元
- 项目类别:地区科学基金项目
径向基函数逼近方法在构造无网格保能量算法中的应用
- 批准号:12101310
- 批准年份:2021
- 资助金额:30 万元
- 项目类别:青年科学基金项目
磁流体湍流能量传输的各向异性及时空关联
- 批准号:11902138
- 批准年份:2019
- 资助金额:26.0 万元
- 项目类别:青年科学基金项目
相似海外基金
BioBuild - Innovative bio-based building materials with thermal energy storage function
BioBuild——具有储热功能的创新生物基建筑材料
- 批准号:
10088600 - 财政年份:2024
- 资助金额:
$ 3.39万 - 项目类别:
EU-Funded
Relationship between energy adaptation, reproductive function, and immune function in young life stages
生命早期阶段能量适应、生殖功能和免疫功能的关系
- 批准号:
23H03279 - 财政年份:2023
- 资助金额:
$ 3.39万 - 项目类别:
Grant-in-Aid for Scientific Research (B)
Collaborative Research: Applying a novel approach to link microbial growth efficiency, function and energy transfer in the ocean
合作研究:应用一种新方法将海洋中微生物的生长效率、功能和能量转移联系起来
- 批准号:
2219796 - 财政年份:2023
- 资助金额:
$ 3.39万 - 项目类别:
Standard Grant
Role of skeletal muscle IPMK in nutrient metabolism and exercise
骨骼肌IPMK在营养代谢和运动中的作用
- 批准号:
10639073 - 财政年份:2023
- 资助金额:
$ 3.39万 - 项目类别:
Developing a nucleic acid force field with direct chemical perception for computational modeling of nucleic acid therapeutics
开发具有直接化学感知的核酸力场,用于核酸治疗的计算建模
- 批准号:
10678562 - 财政年份:2023
- 资助金额:
$ 3.39万 - 项目类别: