About Biomolecular Research and Advanced Computing Centre (BioRACC)

Biomolecular Research and Advanced Computing Centre (BioRACC) is a computational science laboratory center that employs high-performance computing, applied mathematics, and domain sciences work together to develop, adapt, and optimize advanced scalable algorithms to solve problems in the field of biological research. At the Centre, we employ combinatory computational tools and experimental techniques in the evaluation of the molecular interactions between biological targets (microorganism or human’s macromolecules) and drugs/small molecules. For example, computational evaluation of the molecular interactions between SARS-CoV-2 proteins and human pro-viral proteins (such as receptors) and the effects of mutations on these interactions. In addition, the Centre conducts basic multidisciplinary fundamental research in artificial intelligence (AI) driven computer-aided drug discovery and development. The Centre provides molecular dynamics simulations packages, such as AMBER, GROMACS and VMD that include molecular visualization facilities for drug discovery.

 Overview - Compute

BioRACC Cluster
and Servers

BioRACC Computational Laboratory
  • Cluster Name: TSU-BioRACC
  • Cluster Manager: Bright Cluster Manager
  • Scheduler: SLURM
  • Compute Details:
    • 1 Head Node
    • 15 Dual Socket Compute Nodes (480 cores total)
      • 15 GPUs housed within compute nodes
  • Location: Houston, TX

 

TSU-BioRACC High Performance Computing
  • High-throughput virtual drug screens
  • Molecular dynamics simulations (MDS)
  • MDS Mutation Analysis
  • Next generation sequencing (NGS) data analysis
  • Deep learning model training (e.g Image classification, bioactivity, solubility models)
  • Parallel computing and automated data analysis pipelines
  Publications
  1. Onyenaka C, Idowu KA, Ha NP, Graviss EA, Olaleye OA. Anti-Tuberculosis Potential of OJT008 against Active and Multi-Drug-Resistant Mycobacterium Tuberculosis: In Silico and In Vitro Inhibition of Methionine Aminopeptidase. Int J Mol Sci. 2023 Dec 5;24(24):17142. doi: 10.3390/ijms242417142. PMID: 38138972; PMCID: PMC10742973.
  2. Kehinde A. Idowu, Collins Onyenaka, and Omonike A. Olaleye (2022). A Computational Evaluation of Structural Stability of Omicron and Delta mutations of SARS-CoV-2 Spike Protein and hACE2 Interactions. Informatics in Medicine-unlocked. https://doi.org/10.1016/j.imu.2022.101074.
  3. Idowu A. Kehinde, Anu Egbejimi, Manvir Kaur, Collins Onyenaka, Tolulope Adebusuyi, Omonike A. Olaleye. Inhibitory Mechanism of Ambroxol and Bromhexine Hydrochlorides as Potent Blockers of Molecular Interaction between SARS-CoV-2 Spike protein and Human Angiotensin-converting Enzyme-2. April 2022. Journal of Molecular Graphics and Modelling.108201. https://doi.org/10.1016/j.jmgm.2022.108201.
  4. Idowu A. Kehinde, Anu Egbeyemi, Manvir Kaur, Collins Onyenaka, Tolulope Adebusuyi, Omonike A. Olaleye (2022). ‘Inhibitory mechanism of Clioquinol and Its Derivatives at the Exopeptidase site of Human Angiotensin-Converting Enzyme-2 and Receptor Binding Domain of SARS-CoV-2 Viral Spike protein. J. Biomol. Str. Dyn.

 

Staff

Kehinde Idowu, Ph.D., Director

Research Assistant Professor, Infectious Disease Drug Discovery Lab (IDDD Lab), College of Pharmacy and Health Sciences
Phone:713-313-5643

Email: kehinde.idowu@tsu.edu
Scott Widmann, Ph.D., Research Scientist

Infectious Disease Drug Discovery Lab (IDDD Lab), Centre for Biomedical and Minority Health Research, College of Pharmacy and Health Sciences
Phone: 713-313-5641

Email: scott.widmann@tsu.edu
Cecilia Torres

Epidemiology Research Scientist

Email: Cecilia.torres@tsu.edu
To register as a user, kindly email Dr. Scott (scott.widmann@tsu.edu)