THEORETICAL AND EXPERIMENTAL STUDIES OF COMPLEXATION
络合的理论和实验研究
基本信息
- 批准号:3303672
- 负责人:
- 金额:$ 16.5万
- 依托单位:
- 依托单位国家:美国
- 项目类别:
- 财政年份:1990
- 资助国家:美国
- 起止时间:1990-07-01 至 1994-06-30
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
The objective of this proposal is the development of methods by which free
energies of association of medicinal agents and biological molecules in
water can be calculated. Having such methods will provide significantly
improved procedures by which new medicinal agents can be designed. Central
to the calculation of association free energies is the calculation of
solvation energies in water. We will develop a continuum model for water
which will provide estimates of solvation free energies rapidly and
analytically. This model will provide a potential of mean force for the
aqueous environment and be implemented as a standard energy term in a
molecular mechanics force field. We will use the solvation model in a
molecular dynamics-based full free energy simulation to evaluate enthalpies
and entropies (and thus free energies) of association. Our initial
calculations will be carried out on the antibiotic ristocetin which binds
intermediates in bacterial cell wall biosynthesis. Experimental work will
include measurements of solvation free energies for both small and large
molecules, synthesis of conformationally restricted host molecules, and
measurement of binding constants in water as tests of the theoretical
methods to be developed. In connection with our studies of conformationally
restricted molecules, we will develop a sequential constraint Monte Carlo
conformational searching method which will be applicable to polymacrocycles
and large, flexible molecules having many nOe-constrained internuclear
distances.
本提案的目标是开发免费的方法
项目成果
期刊论文数量(0)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(3)
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WILLIAM C STILL其他文献
WILLIAM C STILL的其他文献
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{{ truncateString('WILLIAM C STILL', 18)}}的其他基金
THEORETICAL AND EXPERIMENTAL STUDIES OF COMPLEXATION
络合的理论和实验研究
- 批准号:
3303670 - 财政年份:1990
- 资助金额:
$ 16.5万 - 项目类别:
THEORETICAL AND EXPERIMENTAL STUDIES OF COMPLEXATION
络合的理论和实验研究
- 批准号:
3303669 - 财政年份:1990
- 资助金额:
$ 16.5万 - 项目类别:
THEORETICAL AND EXPERIMENTAL STUDIES OF COMPLEXATION
络合的理论和实验研究
- 批准号:
3303671 - 财政年份:1990
- 资助金额:
$ 16.5万 - 项目类别:
PEPTIDE RECOGNITION--MOLECULAR DESIGN AND SYNTHESIS
肽识别--分子设计与合成
- 批准号:
3292419 - 财政年份:1987
- 资助金额:
$ 16.5万 - 项目类别:
PEPTIDE RECOGNITION--MOLECULAR DESIGN AND SYNTHESIS
肽识别--分子设计与合成
- 批准号:
3292418 - 财政年份:1987
- 资助金额:
$ 16.5万 - 项目类别:
PEPTIDE RECOGNITION--MOLECULAR DESIGN AND SYNTHESIS
肽识别--分子设计与合成
- 批准号:
3292420 - 财政年份:1987
- 资助金额:
$ 16.5万 - 项目类别:
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Grant-in-Aid for Scientific Research (A)