About Biomolecular 研究 and Advanced Computing Centre (BioRACC)

Biomolecular 研究 and Advanced Computing Centre (BioRACC) is a computational science laboratory center that employs high-performance computing, 应用数学, and domain sciences work together to develop, adapt, and optimize advanced scalable algorithms to solve problems in the field of biological research. 在中心, 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. 例如, 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. 除了, 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, 比如AMBER, GROMACS and VMD that include molecular visualization facilities for drug discovery.

 概述-计算

BioRACC集群
和服务器

BioRACC计算实验室
  • 集群名称:TSU-BioRACC
  • Cluster Manager: Bright Cluster Manager
  • 调度程序:SLURM
  • 计算的细节:
    • 1头节点
    • 15 Dual Socket Compute Nodes (480 cores total)
      • 计算节点内安装15个gpu
  • 地点:德克萨斯州休斯顿

 

TSU-BioRACC High Performance Computing
  • 高通量虚拟药物筛选
  • 分子动力学模拟(MDS)
  • MDS突变分析
  • Next generation sequencing (NGS) data analysis
  • 深度学习模型训练(e.g Image classification, bioactivity, solubility models)
  • Parallel computing and automated data analysis pipelines
  出版物
  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. 生物医学杂志. 2023 12月5日;24(24):17142. doi: 10.3390 / ijms242417142. PMID: 38138972; PMCID: PMC10742973.
  2. Kehinde一. 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. 医学信息学——解锁. http://doi.org/10.1016/j.imu.2022.101074.
  3. 运动员一个. 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. 2022年4月. Journal of Molecular Graphics and Modelling.108201. http://doi.org/10.1016/j.jmgm.2022.108201.
  4. 运动员一个. 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博士.D.主任

研究助理教授, Infectious Disease Drug Discovery Lab (IDDD Lab), 药学院 and 健康科学
电话:713-313-5643

电子邮件:kehinde.idowu@chinaqinyu.com
斯科特·威德曼博士.D.，研究科学家

Infectious Disease Drug Discovery Lab (IDDD Lab), Centre for Biomedical and Minority Health 研究, 药学院 and 健康科学
电话:713-313-5641

电子邮件:斯科特.widmann@chinaqinyu.com
塞西莉亚托雷斯

流行病学研究科学家

电子邮件:塞西莉亚.torres@chinaqinyu.com
To register as a user, kindly email Dr. 斯科特(Scott.widmann@chinaqinyu.com)