Simulating Protein Structures, Complexes, And Dynamics

模拟蛋白质结构、复合物和动力学

• 批准号: 6832604
• 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/6832604
• 关键词: active sites; acyltransferase; aldehyde reductase; carboxypeptidase; chemical binding; chemical kinetics; chemical models; computer simulation; conformation; dihydrofolate reductase; enzyme mechanism; enzyme structure; hydrogen bond; intermolecular interaction; isomerase; kinase inhibitor; molecular dynamics; protein structure function; proteomics; quantum chemistry; structural biology

We continue to develop conformational searching techniques for protein structure prediction. Some encouraging results have been obtained on a model system, and a manuscript is being prepared. We have also continued to study peptide dynamics using Langevin simulations and an implicit water model. A manuscript summarizing this work is being prepared. We are about to submit another manuscript that includes the modeling of a protein implicated as a cause of the bleeding disorder Bernard-Soulier syndrome. Work continues on several collaborative efforts studying a range of biochemical systems, including dihydrofolate reductase, the human calcium receptor, and N-actyltransferase. QM/MM dynamics simulations of the proton transfer in a carbon nanotube are in progress. Molecular modeling studies on the A-beta amyloid probes are being carried out to establish a structure-activity relationship. Quantum chemical calculations are also being carried out to quantify the interaction energy between propanediol and water molecules.

我们继续发展构象搜索技术用于蛋白质结构预测。在一个模型系统上取得了一些令人鼓舞的结果，目前正在编写一份手稿。我们还继续使用Langevin模拟和隐式水模型研究肽动力学。正在编写一份概述这项工作的手稿。我们即将提交另一份手稿，其中包括与出血性疾病Bernard-Soulier综合征有关的蛋白质的建模。 研究一系列生化系统的几项合作工作仍在继续，包括二氢叶酸还原酶、人类钙受体和N-乙酰转移酶。量子力学/MM动力学模拟质子在碳纳米管中的转移正在进行中。正在进行A-β淀粉样蛋白探针的分子建模研究，以建立结构-活性关系。还进行了量子化学计算，以量化丙二醇和水分子之间的相互作用能。