ACTION-BASED MOLECULAR DYNAMICS SIMULATION: PEPTIDES AND SEMICONDUCTING SURFACES

基于动作的分子动力学模拟：肽和半导体表面

• 批准号: 7960351
• 负责人: JUN SUKKY
• 金额: $ 4.01万
• 依托单位: UNIVERSITY OF WYOMING
• 依托单位国家: 美国
• 财政年份: 2009
• 资助国家: 美国
• 起止时间: 2009-07-01 至 2010-04-30
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/7960351
• 关键词: Affinity; Amino Acids; Binding; Biomedical Research; Chemicals; Computer Retrieval of Information on Scientific Projects Database; Defect; Development; Electrostatics; Funding; Grant; Growth; Institution; Joint Dislocation; Monitor; Nanotechnology; Peptides; Research; Research Personnel; Resources; Simulate; Solid; Source; Specificity; Surface; United States National Institutes of Health; Wyoming; base; density; molecular dynamics; novel; protein aminoacid sequence

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 project aims to understand the underlying mechanism of binding affinity between peptides and structural defects on solid surfaces. Using a novel multiscale molecular dynamics to be developed, atomically-resolved binding dynamics will be simulated and analyzed for the binding specificity of two peptide sequences to step edges/surface dislocations on metallic and semiconducting surfaces. Electrostatic interaction and local chemical reactivity will be investigated to unravel physical and/or chemical origins of the biomolecular affinity for highly defective surfaces driven by the involved amino acids. This research is expected to have an impact for the development of bio-nanotechnology such as biomolecular template in defect-controlled epitaxial growth and non-destructive monitoring of surfaces defects where defect density influences functionality.

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。 该项目旨在了解肽与固体表面上结构缺陷之间结合亲和力的潜在机制。使用要开发的新型多尺度分子动力学，将模拟并分析原子分辨的结合动力学，以对两个肽序列的结合特异性进行分析，以在金属和半导体表面上进行阶跃边缘/表面位错。将研究静电相互作用和局部化学反应性，以揭示由涉及氨基酸驱动的高度缺陷表面的生物分子亲和力的物理和/或化学起源。预计这项研究将对生物纳米技术的发展产生影响，例如在缺陷控制的外延生长中生物分子模板以及对缺陷密度影响功能的缺陷缺陷的非破坏性监测。