The mission of the Center for Macromolecular Modeling and Bioinformatics is to develop advanced software tools to enable biomedical research, participate in high-impact computational/experimental joint research, train researchers in the use of Center software, broadly disseminate its tools and research, and serve the scienti?c com- munity by engaging in user support and research collaborations. A well-organized Administration & Management core is necessary for the attainment of these goals. The Center, directed by PI Klaus Schulten, is sta?ed by a ded- icated and well quali?ed team of faculty, software developers, support sta?, postdoctoral associates and graduate students. The Center is led by a team of ?ve faculty members, Klaus Schulten (Physics), Aleksei Aksimentiev (Physics), Laxmikant Kale (Computer Science), Zaida Luthey-Schulten (Chemistry), and Emad Tajkhorshid (Bio- chemistry), who have a long history of working together succesfully. The Center's tools are developed by a team of uniquely qualifed software developers who maintain close connections to biomedical research. The Center is housed in the interdisciplinary Beckman Institute at the University of Illinois, and leverages strong institutional support to achieve its goals. The operating procedure of the Center, in addition to maintaining its computational infrastructure, facilitates communication and activities among group members. The opportunity this provides for synergy between software tool development in the TRDs and scienti?c endeavors in the DBPs is particularly valuable, allowing for optimal selection of new collaborations and software features to best achieve Center goals. The Center ensures that resources are utilized to their full potential via Collaboration and Service, Training, and Dissemination activities. An External Advisory Committee (EAC) has been convened of members with relevant and complementary expertise. The EAC meets annually to evaluate the progress of all Center components and to advise the Center regarding future directions.

Agency
National Institute of Health (NIH)
Institute
National Institute of General Medical Sciences (NIGMS)
Type
Biotechnology Resource Grants (P41)
Project #
5P41GM104601-30
Application #
9693249
Study Section
Special Emphasis Panel (ZRG1)
Project Start
Project End
Budget Start
2019-05-01
Budget End
2020-04-30
Support Year
30
Fiscal Year
2019
Total Cost
Indirect Cost
Name
University of Illinois Urbana-Champaign
Department
Type
DUNS #
041544081
City
Champaign
State
IL
Country
United States
Zip Code
61820
Shi, Xin; Li, Qiao; Gao, Rui et al. (2018) Dynamics of a Molecular Plug Docked onto a Solid-State Nanopore. J Phys Chem Lett 9:4686-4694
Earnest, Tyler M; Cole, John A; Luthey-Schulten, Zaida (2018) Simulating biological processes: stochastic physics from whole cells to colonies. Rep Prog Phys 81:052601
Benson, Christopher R; Maffeo, Christopher; Fatila, Elisabeth M et al. (2018) Inchworm movement of two rings switching onto a thread by biased Brownian diffusion represent a three-body problem. Proc Natl Acad Sci U S A 115:9391-9396
Mahinthichaichan, Paween; Gennis, Robert B; Tajkhorshid, Emad (2018) Bacterial denitrifying nitric oxide reductases and aerobic respiratory terminal oxidases use similar delivery pathways for their molecular substrates. Biochim Biophys Acta Bioenerg 1859:712-724
Jiang, Wei; Thirman, Jonathan; Jo, Sunhwan et al. (2018) Reduced Free Energy Perturbation/Hamiltonian Replica Exchange Molecular Dynamics Method with Unbiased Alchemical Thermodynamic Axis. J Phys Chem B 122:9435-9442
Winogradoff, David; Aksimentiev, Aleksei (2018) Molecular Mechanism of Spontaneous Nucleosome Unraveling. J Mol Biol :
Milles, Lukas F; Schulten, Klaus; Gaub, Hermann E et al. (2018) Molecular mechanism of extreme mechanostability in a pathogen adhesin. Science 359:1527-1533
Carnevale, Lauren N; Arango, Andres S; Arnold, William R et al. (2018) Endocannabinoid Virodhamine Is an Endogenous Inhibitor of Human Cardiovascular CYP2J2 Epoxygenase. Biochemistry 57:6489-6499
Guo, Qiang; Lehmer, Carina; Martínez-Sánchez, Antonio et al. (2018) In Situ Structure of Neuronal C9orf72 Poly-GA Aggregates Reveals Proteasome Recruitment. Cell 172:696-705.e12
Mahinthichaichan, Paween; Morris, Dylan M; Wang, Yi et al. (2018) Selective Permeability of Carboxysome Shell Pores to Anionic Molecules. J Phys Chem B 122:9110-9118

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