High Performance Computing Cluster for Biomedical Research at VCU

VCU 生物医学研究高性能计算集群

• 批准号: 7794505
• 负责人: MENG CUI
• 金额: $ 41.69万
• 依托单位: VIRGINIA COMMONWEALTH UNIVERSITY
• 依托单位国家: 美国
• 财政年份: 2010
• 资助国家: 美国
• 起止时间: 2010-06-15 至 2013-06-14
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/7794505
• 关键词: Arts; Bioinformatics; Biomedical Research; Collaborations; Computer Simulation; Computing Methodologies; Disease; Environment; Goals; High Performance Computing; Interdisciplinary Study; Molecular Models; Prevention; Process; Research; Research Personnel; Resources; Scientist; Structure; Students; Universities; Virginia; X-Ray Crystallography; base; computing resources; cost; drug discovery; human disease; interest; macromolecule; meetings; member; models and simulation; molecular modeling; public health relevance; research study; structural biology

DESCRIPTION (provided by applicant): The goal of this application is to enhance the computational capabilities at Virginia Commonwealth University (VCU), and benefit the researchers and students on the MCV Campus of VCU, who are interested in using advanced computational methods to investigate the relationship between structure and function of macromolecules at the atomic level. We wish to acquire a new High Performance Computing Cluster (HPCC) to meet a rapidly growing demand for tasks such as molecular modeling and simulation, computational structural biology, bioinformatics, NMR, and X-ray crystallography. By using this state-of-the-art computational facility, scientists can dramatically accelerate their research, reduce the costs for wet-lab experiments, and shorten the period of drug discovery for diseases. By developing and sharing this computational facility a team of investigators will build an environment to nurture collaborations between members and enhance an interdisciplinary research effort at VCU. This facility could also become a resource to attract new investigators to enrich biomedical research at VCU. PUBLIC HEALTH RELEVANCE: Modern biomedical research strongly depends on high-performance computing and powerful computational resources. Advanced computational simulations will help scientists explore the relationship between structure and function of macromolecules at the atomic level, and accelerate the process of structure-based drug discovery for prevention or cure of human diseases.

描述（由申请人提供）：本申请的目标是增强弗吉尼亚联邦大学 (VCU) 的计算能力，并使 VCU MCV 校区有兴趣使用先进计算方法来研究以下问题的研究人员和学生受益：原子水平上大分子的结构和功能之间的关系。我们希望获得一个新的高性能计算集群 (HPCC)，以满足分子建模和模拟、计算结构生物学、生物信息学、NMR 和 X 射线晶体学等任务快速增长的需求。通过使用这种最先进的计算设施，科学家可以极大地加速他们的研究，降低湿实验室实验的成本，并缩短疾病药物发现的周期。通过开发和共享这一计算设施，研究人员团队将构建一个环境，以培养成员之间的合作并加强弗吉尼亚联邦大学的跨学科研究工作。该设施还可以成为吸引新研究人员以丰富弗吉尼亚联邦大学生物医学研究的资源。 公共健康相关性：现代生物医学研究强烈依赖高性能计算和强大的计算资源。 先进的计算模拟将帮助科学家在原子水平上探索大分子的结构和功能之间的关系，并加速基于结构的药物发现过程，以预防或治疗人类疾病。

项目成果

Inhibition of Kir4.1 potassium channels by quinacrine.

奎纳克林抑制 Kir4.1 钾通道。

• 发表时间: 2017-05-15
• 影响因子: 2.9
• 作者: Marmolejo;Aréchiga;Cui, Meng;Moreno;Navarro;Sánchez;Ferrer, Tania;Rodríguez
• 通讯作者: Rodríguez

Chemoenzymatically prepared heparan sulfate containing rare 2-O-sulfonated glucuronic acid residues.

化学酶法制备的硫酸乙酰肝素含有稀有的 2-O-磺化葡萄糖醛酸残基。

• 发表时间: 2015-06-19
• 影响因子: 4
• 作者: Boothello, Rio S;Sarkar, Aurijit;Tran, Vy My;Nguyen, Thao Kim Nu;Sankaranarayanan, Nehru Viji;Mehta, Akul Y;Alabbas, AlHumaidi;Brown, Spencer;Rossi, Alessandro;Joice, April C;Mencio, Caitlin P;Quintero, Maritza V;Kuberan, Balagurunathan;Desai
• 通讯作者: Desai

Microsoft Word-Zhangetal_manuscript_withfigures

Microsoft Word-Zhangetal_manuscript_withfigures

• 发表时间: 2024-09-14
• 作者: Xin Zhang;D. Meekins;C. An;M. Żółkiewski;K. Battaile;R. Michael;Kanost;S. Lovell;K. Michel
• 通讯作者: K. Michel

Solution NMR characterization of chemokine CXCL8/IL-8 monomer and dimer binding to glycosaminoglycans: structural plasticity mediates differential binding interactions.

趋化因子 CXCL8/IL-8 单体和二聚体与糖胺聚糖结合的溶液 NMR 表征：结构可塑性介导不同的结合相互作用。

• 发表时间: 2015-11-15
• 作者: Joseph, Prem Raj B;Mosier, Philip D;Desai, Umesh R;Rajarathnam, Krishna
• 通讯作者: Rajarathnam, Krishna

2-O, 3-O Desulfated Heparin Blocks High Mobility Group Box 1 Release by Inhibition of p300 Acetyltransferase Activity.

2-O, 3-O 脱硫肝素通过抑制 p300 乙酰转移酶活性来阻断高迁移率组 Box 1 的释放。

• 发表时间: 2017-01
• 影响因子: 6.4
• 作者: Zheng, Shuo;Kummarapurugu, Apparao B;Afosah, Daniel K;Sankaranarayanan, Nehru Viji;Boothello, Rio S;Desai, Umesh R;Kennedy, Thomas;Voynow, Judith A
• 通讯作者: Voynow, Judith A