BENCHMARK QUANTUM CHEMICAL CALCULATION OF PEPTIDE ENERGETICS

肽能量的基准量子化学计算

• 批准号: 6314229
• 负责人: RICHARD A FRIESNER
• 金额: $ 4.36万
• 依托单位: COLUMBIA UNIV NEW YORK MORNINGSIDE
• 依托单位国家: 美国
• 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: https://reporter.nih.gov/project-details/6314229
• 关键词: biological products; biomedical resource; computers; statistics /biometry; technology /technique

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

我们进行了高级气相量子化学计算 丙氨酸四肽的相对能量学，使用 SP2 作为 CUCBS 设施的一部分获得。 这些计算允许，对于 首次对多种表现进行评估 肽的分子力学力场与 准确的量子化学。 目前正在进行的工作涉及 检查各种不同的氨基酸和肽 结构主题以及解决方案的扩展 阶段比较。 A. 科学子项目