The Center for Macromolecular Modeling and Bioinformatics develops software tools to model cellular processes in atomic detail. An experienced, multidisciplinary team of researchers at the Center provides for the biomedical research community a """"""""computational microscope"""""""" equipped with molecular visualization, sequence, structure and dynamics analysis, and collaborates with leading experimental laboratories. The Center will expand the use of its computational tools to a broad range of biomedical research problems and provide easy access to these tools for the biomedical research community. In the next funding period, the Center will pursue the following specific aims: ?Raise performance, efficiency, and accuracy of simulations for cellular processes. Facilitate innovation in the biomedical research community by providing accessible simulation tools supporting, in particular, enhanced sampling, coarse-grained models, and quantum effects; ?Support visualization and analysis of biomolecular systems with powerful, customizable software packages, integrating multi-modal structure viewing and analysis with model building and simulation tools; ?Enhance performance for visualization, analysis, and modeling of large size and long timescale cellular processes by exploiting emerging technologies such as graphics processor accelerators and solid state disks; ?Develop methods to model large cellular domains such as membrane environments;improve tools for structure prediction and refinement, e.g., for large, flexible protein-RNA assemblies. Scale coarse-grained simulation methods to eukaryotic-sized cells; ?Drive the development of novel computational tools and methods through collaborations with both theoretical and experimental laboratories; ?Enhance service, training, and dissemination, providing a cutting edge computational laboratory, hands-on training, first-rate educational material, and an extensive, widely-used website to biomedical researchers.
The Center for Macromolecular Modeling and Bioinformatics pioneers computer-based biomedical research into cellular processes and nanoengineering. The Center makes emerging technologies available to the biomedical research community, develops powerful simulation tools for biomolecular processes related to health and disease, and provides these tools to the greater biomedical community for the purpose of developing new diagnostic tools and drug treatments.
|MacGregor-Chatwin, Craig; Sener, Melih; Barnett, Samuel F H et al. (2017) Lateral Segregation of Photosystem I in Cyanobacterial Thylakoids. Plant Cell 29:1119-1136|
|Muller, M P; Wang, Y; Morrissey, J H et al. (2017) Lipid specificity of the membrane binding domain of coagulation factor X. J Thromb Haemost 15:2005-2016|
|Yu, Xinzhe; Yang, Guanghui; Yan, Chuangye et al. (2017) Dimeric structure of the uracil:proton symporter UraA provides mechanistic insights into the SLC4/23/26 transporters. Cell Res 27:1020-1033|
|Maji, Suvrajit; Shahoei, Rezvan; Schulten, Klaus et al. (2017) Quantitative Characterization of Domain Motions in Molecular Machines. J Phys Chem B 121:3747-3756|
|Felberg, Lisa E; Brookes, David H; Yap, Eng-Hui et al. (2017) PB-AM: An open-source, fully analytical linear poisson-boltzmann solver. J Comput Chem 38:1275-1282|
|Wang, Mingzhang; Quinn, Caitlin M; Perilla, Juan R et al. (2017) Quenching protein dynamics interferes with HIV capsid maturation. Nat Commun 8:1779|
|Lippert, Lisa G; Dadosh, Tali; Hadden, Jodi A et al. (2017) Angular measurements of the dynein ring reveal a stepping mechanism dependent on a flexible stalk. Proc Natl Acad Sci U S A 114:E4564-E4573|
|Tietjen, Gregory T; Baylon, Javier L; Kerr, Daniel et al. (2017) Coupling X-Ray Reflectivity and In Silico Binding to Yield Dynamics of Membrane Recognition by Tim1. Biophys J 113:1505-1519|
|Camara, Amadou K S; Zhou, YiFan; Wen, Po-Chao et al. (2017) Mitochondrial VDAC1: A Key Gatekeeper as Potential Therapeutic Target. Front Physiol 8:460|
|Vermaas, Josh V; Tajkhorshid, Emad (2017) Differential Membrane Binding Mechanics of Synaptotagmin Isoforms Observed in Atomic Detail. Biochemistry 56:281-293|
Showing the most recent 10 out of 177 publications