MOLECULAR SIMULATIONS OF CATALYSIS, MOLECULAR MACHINE FUNCTIONS AND BIOMATERIAL

催化、分子机器功能和生物材料的分子模拟

• 批准号: 7601502
• 负责人: Qiang Cui
• 金额: $ 0.03万
• 依托单位: CARNEGIE-MELLON UNIVERSITY
• 依托单位国家: 美国
• 财政年份: 2007
• 资助国家: 美国
• 起止时间: 2007-08-01 至 2008-07-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/7601502
• 关键词: Architecture; Arts; Biocompatible Materials; Catalysis; Chemicals; Computer Retrieval of Information on Scientific Projects Database; DNA-Binding Proteins; Development; Enzymes; Funding; Grant; Hybrids; Institution; Membrane; Metalloproteins; Molecular; Molecular Machines; Molecular Motors; Myosin ATPase; Pancreatic ribonuclease; Peptide Transport; Peptides; Personal Satisfaction; Property; Research; Research Personnel; Resources; Ribosomes; Signaling Protein; Source; System; United States National Institutes of Health; cytochrome c oxidase; enzyme mechanism; molecular dynamics; simulation

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. This is a renewal of our proposal on employing state-of-the-art molecular simulations to study the catalytic mechanism of enzymes, properties of biomolecular machines and biomaterials. Specifically, the projects include hybrid QM/MM studies of chemical mechanisms in metalloproteins (cytochrome c oxidase) and the ribosome, molecular dynamics simulations of enzyme dynamics (RNase A), signaling protein (CheY), molecular motor (myosin) and DNA binding proteins (IHF), as well as non-natural peptides and peptide transport through membrane. The computations will be mainly carried out using our own developmental version of CHARMM, which is well tuned to take advantage of the parallel architecture at NCSA. The power of the NCSA machines is crucial to the productive simulation of these large and challenging systems.

该副本是利用众多研究子项目之一 由NIH/NCRR资助的中心赠款提供的资源。子弹和 调查员（PI）可能已经从其他NIH来源获得了主要资金， 因此可以在其他清晰的条目中代表。列出的机构是 对于中心，这不一定是调查员的机构。 这是我们关于使用最先进的分子模拟研究酶，生物分子机器和生物材料的特性的催化机制的提议的续签。具体而言，这些项目包括金属蛋白（细胞色素C氧化酶）化学机制的杂化QM/MM研究以及核糖体，酶动力学的分子动力学模拟（RNase A），信号传导蛋白（CHEY），分子运动（Myosin）运动（Myosin）和DNA结合蛋白（iHF）（以及NOMBREMBREMBREMBREBER），以及PETTERTAR和NOMBREMBREATER，以及PETTERTAR和NOMBREBERIDER。这些计算将主要使用我们自己的开发版本CHARMM进行，该版本经过精心调整以利用NCSA的并行体系结构。 NCSA机器的功能对于这些大型挑战系统的生产仿真至关重要。