AB INITIO CALCULATION OF SOLVATION ENERGIES
溶剂化能量的从头计算
基本信息
- 批准号:6314228
- 负责人:
- 金额:$ 4.36万
- 依托单位:
- 依托单位国家:美国
- 项目类别:
- 财政年份:2000
- 资助国家:美国
- 起止时间:2000-05-05 至 2002-04-30
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
Wehavedevelopedanalgorithmforcarryingoutquantumchemical
calculations in a dielectric medium. Our electronic structure program
PSGVB first calculates electrostatic point charges using an ESP
fitting method. These charges are then passed to DELPHI which
determines the reaction filed by solving the Poisson-Boltzmann
equation. The reaction field is represented as point charges on the
dielectric boundary. These are passed to PSGVB which now solves
quantum chemical equations in the field of the point charges. This
process is iterated until self-consistency is reached. We have shown
that if one uses accurate gas phase quantum chemical methods (GVB plus
a good basis set is sufficient) solvation energies accurate to
~0.6kcal/mole can be computed for a test set of 29 molecules. Recent
work includes development of an analytical gradient method using a
novel finite element Poisson-Boltzmann solver and improvement of the
accuracy of the continuum method via inclusion of corrections for
short-range hydrogen bonding terms.
Wehavedevelopedanalgorithmforcarryingoutquantumchemical
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(0)
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RICHARD A FRIESNER其他文献
RICHARD A FRIESNER的其他文献
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{{ truncateString('RICHARD A FRIESNER', 18)}}的其他基金
NEW ALGORITHMS FOR NMR STRUCTURE DETERMINATION OF PROTEINS
蛋白质核磁共振结构测定的新算法
- 批准号:
6314227 - 财政年份:2000
- 资助金额:
$ 4.36万 - 项目类别:
DEVELOPMENT OF NEW FORCE FIELDS FROM QUANTUM CHEMISTRY
量子化学新力场的发展
- 批准号:
6314232 - 财政年份:2000
- 资助金额:
$ 4.36万 - 项目类别:
PORTING OF PSGVB ELECTRONIC STRUCTURE CODE TO SP2
将 PSGVB 电子结构代码移植到 SP2
- 批准号:
6314230 - 财政年份:2000
- 资助金额:
$ 4.36万 - 项目类别:
BENCHMARK QUANTUM CHEMICAL CALCULATION OF PEPTIDE ENERGETICS
肽能量的基准量子化学计算
- 批准号:
6314229 - 财政年份:2000
- 资助金额:
$ 4.36万 - 项目类别:
COMPARISON OF APPROXIMATE SOLVATION FREE ENERGY MODELS
近似无溶剂化能量模型的比较
- 批准号:
6314231 - 财政年份:2000
- 资助金额:
$ 4.36万 - 项目类别:
DEVELOPMENT OF NEW FORCE FIELDS FROM QUANTUM CHEMISTRY
量子化学新力场的发展
- 批准号:
6122707 - 财政年份:1999
- 资助金额:
$ 4.36万 - 项目类别:
BENCHMARK QUANTUM CHEMICAL CALCULATION OF PEPTIDE ENERGETICS
肽能量的基准量子化学计算
- 批准号:
6122704 - 财政年份:1999
- 资助金额:
$ 4.36万 - 项目类别:
PORTING OF JAGUAR ELECTRONIC STRUCTURE CODE TO SP2
将 Jaguar 电子结构代码移植到 SP2
- 批准号:
6122705 - 财政年份:1999
- 资助金额:
$ 4.36万 - 项目类别:
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