| Project/Area Number |
10304052
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| Research Category |
Grant-in-Aid for Scientific Research (A)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Organic chemistry
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| Research Institution | TOYOHASHI UNIVERSITY OF TECHNOLOGY |
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Principal Investigator |
OSAWA Eiji DEPT. KNOWLEDGE-BASED INFORM. ENG., TOYOHASHI UNIVERSITY OF TECHNOLOGY, PROFESSOR, 工学部, 教授 (40001763)
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| Co-Investigator(Kenkyū-buntansha) |
KURITA Noriyuki DEPT. KNOWLEDGE-BASED INFORM. ENG., TOYOHASHI UNIVERSITY OF TECHNOLOGY, ASSISTANT, 工学部, 助手 (40283501)
GOTO Hitoshi DEPT. KNOWLEDGE-BASED INFORM. ENG., TOYOHASHI UNIVERSITY OF TECHNOLOGY, ASSISTANT PROFESSOR, 大学院・工学研究科, 助教授 (60282042)
小澤 理樹 豊橋技術科学大学, 大学院・工学研究科, 助手 (30293757)
スラニナ ゼネック 豊橋技術科学大学, 大学院工学研究科, 教授 (10283508)
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| Project Period (FY) |
1998 – 2000
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| Project Status |
Completed (Fiscal Year 2001)
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| Budget Amount *help |
¥5,300,000 (Direct Cost: ¥5,300,000)
Fiscal Year 2000: ¥2,700,000 (Direct Cost: ¥2,700,000)
Fiscal Year 1999: ¥2,600,000 (Direct Cost: ¥2,600,000)
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| Keywords | crystal structure / energy function / inverse probability density / CSD / structural parameters / O-H...O hydrogen bond / Lippincott-Schroder function / fragment structure / 結晶構造からエネルギー関数 / データベース / 分子間相互作用ポテンシャル / 構造パラメーチー確率分布 / O-H…O水素結合 / C-H…パイ相互作用 / C-C結合長平衡値 / ケンブリッジ構造データベース / 水素結合 / 遺伝子アルゴリズム / 分子力学法 / 静電ポテンシャル / Lippincott関数 / 結晶充てん計算 / 結晶力場 / 分子力学計算 / 固体物質予測 / パラメータ最適化 |
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| Research Abstract |
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
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