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ELECTRONIC STRUCT & MOLECULAR MODELING CALCULATIONS FOR BIOLOGICAL PROBLEMS

ELECTRONIC STRUCT & MOLECULAR MODELING CALCULATIONS FOR BIOLOGICAL PROBLEMS
电子结构
批准号：
6282498
负责人：
RICHARD A FRIESNER
金额：
$1.19万
依托单位：
MELLON PITTS CORPORATION (MPC CORP)
依托单位国家：
美国
项目类别：
财政年份：
1998
资助国家：
美国
项目状态：
已结题
起止时间：
1998-08-01 至 1999-07-31
来源：
https://reporter.nih.gov/project-details/6282498
关键词：
biological products biomedical resource computers

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中文摘要
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英文摘要
This proposal describes the development of new methods for quantum chemistry (both SCF and electron correlation methodologies), molecular dynamics, and protein folding simulations. In all cases the codes have been highly optimized and demonstrate superior performance when compared to plausible alternatives; both serial and massively parallel implementations will be pursued. A pplications include understanding charge separation in the photosynthetic reaction center, determination of protein structure from a minimal set of NMR data, and studies of helix stability via quantum chemical calculations in solution.
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会议论文
NEW ALGORITHMS FOR NMR STRUCTURE DETERMINATION OF PROTEINS
DEVELOPMENT OF NEW FORCE FIELDS FROM QUANTUM CHEMISTRY
PORTING OF PSGVB ELECTRONIC STRUCTURE CODE TO SP2
BENCHMARK QUANTUM CHEMICAL CALCULATION OF PEPTIDE ENERGETICS
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