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COMPARISON OF APPROXIMATE SOLVATION FREE ENERGY MODELS

COMPARISON OF APPROXIMATE SOLVATION FREE ENERGY MODELS
近似无溶剂化能量模型的比较
批准号：
6282741
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/6282741
关键词：
biological products biomedical resource computers statistics /biometry technology /technique

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中文摘要
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英文摘要
Thepurposeofthisprojectistocomparefastapproximate solvation free energy models with more accurate calculations obtained by solving the Poisson-Boltzmann equation. We have done this for peptides up to length 9 for three solvation models: the generalized Born mode, a surface area-based model, and the distance dependent dielectric model. Future work will extend the comparisons to larger structures and will involve development of improved models with respect to speed and accuracy.
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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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