LABORATORY OF MOLECULAR COMPUTATIONS AND BIOINFORMATICS

分子计算与生物信息学实验室

• 批准号: 7561460
• 负责人: William M. Southerland
• 金额: $ 52.57万
• 依托单位: HOWARD UNIVERSITY
• 依托单位国家: 美国
• 财政年份: 2007
• 资助国家: 美国
• 起止时间: 2007-06-01 至 2008-05-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/7561460
• 关键词: Accounting; Area; Bioinformatics; Biological; Biomedical Computing; Communities; Computer Retrieval of Information on Scientific Projects Database; Computer software; DHFR gene; Dihydrofolate Reductase; Electrostatics; Escherichia coli; Folic Acid Antagonists; Funding; Genome; Goals; Grant; Homology Modeling; Institution; Investigation; Laboratories; Ligands; Linux; Maintenance; Molecular; Molecular Computations; Molecular Models; Monitor; Online Systems; Operating System; Quantitative Structure-Activity Relationship; Quantum Mechanics; Reporting; Research; Research Personnel; Resources; Scientist; Screening procedure; Source; Standards of Weights and Measures; Structure; Support of Research; System; Temperature; United States National Institutes of Health; Universities; Variant; Water; base; computational chemistry; database design; design; molecular dynamics; molecular modeling; protein structure; simulation; virtual

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. The goal of the LMCB is to provide assistance in biomedical computing for the Howard University community of scientists. This goal will be met by continuing to provide support for molecular modeling, molecular dynamics, molecular design, and QSAR research. The LMCB will also provide support for research in the areas of bioinformatics and computational chemistry. In pursuit of this goal the LMCB continues to maintain expertise in the areas of virtual database design for ligand screening, molecular modeling, molecular dynamics simulation of biological molecules and ab initio quantum mechanics and electrostatic potential calculations. The LMCB also maintains expertise in the area of system and network administration in order to insure the efficient and continuing support in the maintenance of LMCB network functionality, system administration issues including, operating system upgrades, backups, user software installs, and management of user accounts. The LMCB continues the design and implementation of linux-based systems for high level computations. The LMCB has also designed and setup a web-based Systems and Network Monitor for the entire LMCB network. Scientific investigations which actively rely on the resources of the LMCB include (but are not limited to) molecular dynamics simulations of the native DHFR from E. coli and several of its circular permutated variants at standard temperature with explicit water. The goal of these simulations is to identify those permutants which maintain the structural integrity of wild type E. coli dihydrofolate reductase and correlate permutant structure with earliar reported permutant activity. Additionally, studies are ongoing which focus on the design of multi-targeted antifolates, homology modeling of protein structures and genome-based ligand design.

该子项目是利用该技术的众多研究子项目之一 资源由 NIH/NCRR 资助的中心拨款提供。子项目及 研究者 (PI) 可能已从 NIH 的另一个来源获得主要资金， 因此可以在其他 CRISP 条目中表示。列出的机构是 对于中心来说，它不一定是研究者的机构。 LMCB 的目标是为霍华德大学科学家社区提供生物医学计算方面的帮助。 这一目标将通过继续为分子建模、分子动力学、分子设计和 QSAR 研究提供支持来实现。 LMCB 还将为生物信息学和计算化学领域的研究提供支持。 为了实现这一目标，LMCB 继续保持配体筛选虚拟数据库设计、分子建模、生物分子的分子动力学模拟以及从头算量子力学和静电势计算等领域的专业知识。 LMCB 还拥有系统和网络管理领域的专业知识，以确保在维护 LMCB 网络功能、系统管理问题（包括操作系统升级、备份、用户软件安装和用户帐户管理）方面提供高效和持续的支持。 LMCB 继续设计和实现基于 Linux 的高级计算系统。 LMCB 还为整个 LMCB 网络设计并设置了基于 Web 的系统和网络监视器。 积极依赖 LMCB 资源的科学研究包括（但不限于）在标准温度下使用纯水对大肠杆菌的天然 DHFR 及其几种圆形排列变体进行分子动力学模拟。这些模拟的目的是鉴定那些保持野生型大肠杆菌二氢叶酸还原酶的结构完整性的置换体，并将置换体结构与早期报道的置换体活性相关联。 此外，研究正在进行中，重点是多靶点抗叶酸剂的设计、蛋白质结构的同源建模和基于基因组的配体设计。