NBCR's overarching mission is to conduct, catalyze, and enable biomedical research by harnessing forefront computational and information technologies, with a strong focus on translational and multiscale research. In the coming five years we see tremendous opportunities in biomedical research because of the continuing revolution in information technology and the abundance of computing availability. Our objectives are to advance the frontiers of our understanding in multiscale biomedical approaches;provide translational results of significance;accelerate the adoption and development of emerging information technologies by the, biomedical science community;continue to strengthen the multidisciplinarity of the resource;and create multidisciplinary communities of collaborators and users in key areas of translational research. We accomplish these goals through an interrelated set of activities: Integrate computational, data and visualization resources in a transparent way to enable better access to distributed data, computational resources, instruments and people;Develop and deploy advanced computational tools and packages for model building and simulation, three-dimensional image processing, and interactive visualization;Deliver and support advanced cyberinfrastructure tools and environments for biomedical researchers. Train a cadre of new researchers such that they have an interdisciplinary, working knowledge both of experimental biology and of computational technology relevant to biomedical scientists. In this renewal our core technology research and development activities will focus on three themes: 1. Multiscale Model Building and Visualization Tools, for data refinement, visual workflows, mathematical and visual modeling, available in appropriate toolkits and simulation packages. 2. Multiscale Simulation Software Packages and Pipelines for targeted biomedical and translational research to gain those insights into key biomedical processes and diseases, building on NBCR and partner tools and utilizing the cyberinfrastructure. 3. Flexible. Scalable Cvberinfrastructure Framework, to address practical issues of adopting and optimizing some exemplar biomedical applications to the current and emerging cyberinfrastructure while ensuring scientific reproducibility. These developments are driven by collaborative projects on translational research, and have broader impact on the community via service project that use our tools, training on our tools, and dissemination.

Public Health Relevance

Three specific goals of the resource are: Understanding cardiac disease through individual patient modeling;Multiscale modeling at the Mesoscale (between macromolecules and cell);Creating and improving the efficiency of computer aided drug discovery pipeline, with a focus on infectious diseases. Cardiac disease and infectious diseases are leading causes of death in the United States and the world. Filling the gap between the macromolecular and the cellular, at the mesoscale will facilitate the next major developments in computational biology underpinning translational research.

Agency
National Institute of Health (NIH)
Institute
National Institute of General Medical Sciences (NIGMS)
Type
Biotechnology Resource Grants (P41)
Project #
8P41GM103426-19
Application #
8261107
Study Section
Special Emphasis Panel (ZRG1-SBIB-C (40))
Program Officer
Ravichandran, Veerasamy
Project Start
1997-05-06
Project End
2014-04-30
Budget Start
2012-05-01
Budget End
2013-04-30
Support Year
19
Fiscal Year
2012
Total Cost
$1,824,398
Indirect Cost
$553,279
Name
University of California San Diego
Department
Anatomy/Cell Biology
Type
Schools of Medicine
DUNS #
804355790
City
La Jolla
State
CA
Country
United States
Zip Code
92093
Miao, Yinglong; Huang, Yu-Ming M; Walker, Ross C et al. (2018) Ligand Binding Pathways and Conformational Transitions of the HIV Protease. Biochemistry 57:1533-1541
Zhang, Jingbo; Wang, Nuo; Miao, Yinglong et al. (2018) Identification of SLAC1 anion channel residues required for CO2/bicarbonate sensing and regulation of stomatal movements. Proc Natl Acad Sci U S A 115:11129-11137
Klein, Tobias; Autin, Ludovic; Kozlikova, Barbora et al. (2018) Instant Construction and Visualization of Crowded Biological Environments. IEEE Trans Vis Comput Graph 24:862-872
Olson, Arthur J (2018) Perspectives on Structural Molecular Biology Visualization: From Past to Present. J Mol Biol 430:3997-4012
Erdemir, Ahmet; Hunter, Peter J; Holzapfel, Gerhard A et al. (2018) Perspectives on Sharing Models and Related Resources in Computational Biomechanics Research. J Biomech Eng 140:
Gaieb, Zied; Liu, Shuai; Gathiaka, Symon et al. (2018) D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J Comput Aided Mol Des 32:1-20
Mulero, Maria Carmen; Shahabi, Shandy; Ko, Myung Soo et al. (2018) Protein Cofactors Are Essential for High-Affinity DNA Binding by the Nuclear Factor ?B RelA Subunit. Biochemistry 57:2943-2957
Jurrus, Elizabeth; Engel, Dave; Star, Keith et al. (2018) Improvements to the APBS biomolecular solvation software suite. Protein Sci 27:112-128
Huang, Yu-Ming M; Huber, Gary A; Wang, Nuo et al. (2018) Brownian dynamic study of an enzyme metabolon in the TCA cycle: Substrate kinetics and channeling. Protein Sci 27:463-471
Caliman, Alisha D; Miao, Yinglong; McCammon, James A (2018) Mapping the allosteric sites of the A2A adenosine receptor. Chem Biol Drug Des 91:5-16

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