LABORATORY OF MOLECULAR COMPUTATIONS AND BIOINFORMATICS

本子项目是利用由NIH/NCRR资助的中心赠款提供的资源的众多研究子项目之一。子项目和研究者（PI）可能已经从另一个NIH来源获得了主要资金，因此可以在其他CRISP条目中表示。列出的机构是中心的，不一定是研究者的机构。LMCB的目标是为霍华德大学的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继续在配体筛选、分子建模、生物分子分子动力学模拟、从头算量子力学和静电势计算等虚拟数据库设计领域保持专业知识。LMCB还拥有系统和网络管理方面的专业知识，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）方面提供有效和持续的支持。LMCB继续为高级计算设计和实现基于linux的系统。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）在标准温度和清水条件下，对大肠杆菌及其几种圆形排列变体的天然DHFR进行分子动力学模拟。这些模拟的目的是确定那些保持野生型大肠杆菌二氢叶酸还原酶结构完整性的排列体，并将排列体结构与早期报道的排列体活性联系起来。此外，多靶点抗叶酸药物的设计、蛋白质结构的同源性建模和基于基因组的配体设计等方面的研究正在进行中。

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.