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BENCHMARK QUANTUM CHEMICAL CALCULATION OF PEPTIDE ENERGETICS

BENCHMARK QUANTUM CHEMICAL CALCULATION OF PEPTIDE ENERGETICS
肽能量的基准量子化学计算
批准号：
6282739
负责人：
RICHARD A FRIESNER
金额：
$4.03万
依托单位：
COLUMBIA UNIV NEW YORK MORNINGSIDE
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：
1998-05-05 至 1999-05-04
来源：
https://reporter.nih.gov/project-details/6282739
关键词：
biological products biomedical resource computers statistics /biometry technology /technique

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Wehavecarriedouthighlevelgasphasequantumchemical calculations of the relative energetics of the alanine tetrapeptide, using the SP2 obtained as part of the CUCBS facility. These calculations allow, for the first time, an evaluation of the performance of a wide variety of molecular mechanics force fields for the peptides as compared to accurate quantum chemistry. Work currently in progress involves examination of a wide range of different amino acids and peptide structural motifs, as well as extention of the approach to solution phase comparisons. A. Scientific Subproject
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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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