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 past decade has revealed the breadth of RNA's functions, which include information storage, catalysis, and cellular regulation. However, computational approaches to RNA structure have lagged behind those involving proteins. We propose two computational projects that will allow us to produce quality models of RNA structure. We have developed a high resolution RNA force field that has been included in the Rosetta modeling software [1]. Our first goal is to develop and refine novel conformational search algorithms using this force field. However, to validate such procedures requires training and benchmarking on a wide array of existing structures. Such a benchmark will be possible only by scaling up to a larger supercomputing environment. Secondly, we plan to model the dynamics of small RNA systems using CUDA-optimized molecular dynamics code (OpenMM). The performance gains (5x-100x) enabled by GPGPU technology will allow the simulation of RNA folding at atomic resolution. In the past, such computations have been limited to distributed computing environments such as Folding@Home. The resources afforded by the Teragrid infrastructure will allow us to scale up our research both in scope and in speed. We expect that the quick turnaround time afforded by TeraGrid resources will allow a more dynamic relationship between theory and experiment: quantitative predictions will be quickly verified in our lab by high throughput structure mapping approaches that achieve single residue resolution [2]. [1] Das, R. and Baker, D. (2007) """"""""Automated de novo prediction of native-like RNA tertiary structures"""""""", Proceedings of the National Academy of Sciences U.S.A. 104, 14644""""""""14669. [2] Das, R., Kudaravalli, M., Jonikas, M., Laederach, A., Fong, R., Schwans, J.P., Baker, D., Piccirilli, J.A., Altman, R.B., and Herschlag, D. (2007) """"""""Structural inference of native and partially folded RNA by high throughput contact mapping"""""""", Proceedings of the National Academy of Sciences U.S.A 105, 4144-4149.

Agency
National Institute of Health (NIH)
Institute
National Center for Research Resources (NCRR)
Type
Biotechnology Resource Grants (P41)
Project #
5P41RR006009-20
Application #
8171916
Study Section
Special Emphasis Panel (ZRG1-BCMB-Q (40))
Project Start
2010-08-01
Project End
2013-07-31
Budget Start
2010-08-01
Budget End
2013-07-31
Support Year
20
Fiscal Year
2010
Total Cost
$1,091
Indirect Cost
Name
Carnegie-Mellon University
Department
Biostatistics & Other Math Sci
Type
Schools of Arts and Sciences
DUNS #
052184116
City
Pittsburgh
State
PA
Country
United States
Zip Code
15213
Simakov, Nikolay A; Kurnikova, Maria G (2018) Membrane Position Dependency of the pKa and Conductivity of the Protein Ion Channel. J Membr Biol 251:393-404
Yonkunas, Michael; Buddhadev, Maiti; Flores Canales, Jose C et al. (2017) Configurational Preference of the Glutamate Receptor Ligand Binding Domain Dimers. Biophys J 112:2291-2300
Hwang, Wonmuk; Lang, Matthew J; Karplus, Martin (2017) Kinesin motility is driven by subdomain dynamics. Elife 6:
Earley, Lauriel F; Powers, John M; Adachi, Kei et al. (2017) Adeno-associated Virus (AAV) Assembly-Activating Protein Is Not an Essential Requirement for Capsid Assembly of AAV Serotypes 4, 5, and 11. J Virol 91:
Subramanian, Sandeep; Chaparala, Srilakshmi; Avali, Viji et al. (2016) A pilot study on the prevalence of DNA palindromes in breast cancer genomes. BMC Med Genomics 9:73
Ramakrishnan, N; Tourdot, Richard W; Radhakrishnan, Ravi (2016) Thermodynamic free energy methods to investigate shape transitions in bilayer membranes. Int J Adv Eng Sci Appl Math 8:88-100
Zhang, Yimeng; Li, Xiong; Samonds, Jason M et al. (2016) Relating functional connectivity in V1 neural circuits and 3D natural scenes using Boltzmann machines. Vision Res 120:121-31
Lee, Wei-Chung Allen; Bonin, Vincent; Reed, Michael et al. (2016) Anatomy and function of an excitatory network in the visual cortex. Nature 532:370-4
Murty, Vishnu P; Calabro, Finnegan; Luna, Beatriz (2016) The role of experience in adolescent cognitive development: Integration of executive, memory, and mesolimbic systems. Neurosci Biobehav Rev 70:46-58
Jurkowitz, Marianne S; Patel, Aalapi; Wu, Lai-Chu et al. (2015) The YhhN protein of Legionella pneumophila is a Lysoplasmalogenase. Biochim Biophys Acta 1848:742-51

Showing the most recent 10 out of 292 publications