Simulating Protein Structures, Complexes, And Dynamics

模拟蛋白质结构、复合物和动力学

• 批准号: 6540964
• 负责人: PETER J STEINBACH
• 金额: --
• 依托单位: CENTER FOR INFORMATION TECHNOLOGY
• 依托单位国家: 美国
• 资助国家: 美国
• 起止时间: 至
• 项目状态: 未结题
• 来源: https://reporter.nih.gov/project-details/6540964
• 关键词: active sites; acyltransferase; aldehyde reductase; calcium channel; carboxypeptidase; chemical binding; chemical kinetics; chemical models; computer simulation; crystallins; dihydrofolate reductase; enzyme structure; isomerase; molecular dynamics; protein structure function; quantum chemistry; structural biology

We refined our homology model of the human calcium receptor, and a paper analyzing loop-deletion mutants was published. Two additional papers are in press; one includes a homology model of the Saccharomyces cerevisiae homolog of arylalkylamine N-acetyltransferase, and the other involves modeling of the J3-crystallin of the jellyfish lens. Another study that investigates the structure and function of carboxypeptidase E has been submitted for publication. We have also simulated the dynamics of short peptides in solution using Langevin dynamics and a simplified nonbond potential. A manuscript describing this work is in preparation. Also, our study of antibiotic binding to dihydrofolate reductase is ongoing. We modeled the binding mode of substrate 3,4-dihydroxyphenylglycolaldehyde and its derivatives at the active site of aldose reductase (submitted for publication). We have also studied the oxidation mechansim of aldose reductase with trans-naphthalene-1,2 dihydrodiol (in press). Utilizing combined potentials of quantum mechanics and molecular mechanics, we have investigated the catalytic mechansim of chorismate mutase (submitted for pubilcation) and Serotonin N-acetyltransferase (manuscript in preparation).

我们完善了人类钙受体的同源模型，并发表了一篇分析环缺失突变体的论文。另外两份文件正在印刷中；其中一个包括一个酿酒酵母的芳基烷基胺n -乙酰转移酶的同源模型，另一个涉及水母晶状体的j3结晶蛋白的建模。另一项研究羧基肽酶E的结构和功能的研究已提交发表。我们还利用朗之万动力学和简化的非键电位模拟了短肽在溶液中的动力学。描述这项工作的手稿正在准备中。此外，我们对抗生素与二氢叶酸还原酶结合的研究正在进行中。