LABORATORY OF MOLECULAR COMPUTATIONS AND BIOINFORMATICS

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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.