Research Projects - Other

The nature of modern science is that it is ever-changing, energetically crossing boundaries heretofore defined by traditional areas of inquiry. Research at the Theoretical and Computational Biophysics group reflects this dynamic, with studies employing theoretical perspectives and methodological approaches or addressing topics that don't fall easily into one of the above categories. Included in this broad category are studies of a four-way DNA junction, the nuclear pore complex, gas transport in hydrogenase that may provide a source of renewable fuel, and other topics.

Spotlight - LOV in Motion
Motion of the LOV domain

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made using VMD

Most forms of life need to detect and respond to changes in their environment for survival and optimal growth. For this purpose organisms rely on receptors that are based on sensory proteins. In plants, several sensory proteins detect the ambient light for optimal exposure of their photosynthetic apparatus. One class of plant light sensors, the phototropins, influence photosynthesis and induce the transition between root and stem growth when seedlings emerge out of the ground. Induction is activated through several protein domains, two of which actually absorb light and for their sensitivity to light, oxygen, and voltage, are called LOV1 and LOV2 domains. Understanding the LOV domains' involvement in activation is important for studying the signaling mechanisms of other types of sensory proteins. Strangely, light absorbed by LOV domains is observed to lead to a distinct, but only very minute, structural change that does not explain how activation might come about. NAMD-based molecular dynamics simulations of the LOV domain have now revealed, as reported in a recent publication, that photoactivated LOV domains exhibit altered patterns of motion that can induce a signal for plant cells. More information may be found on our biological photoreceptors website.

All Spotlights

Papers

Molecular dynamics simulations of the complete satellite tobacco mosaic virus. Peter L. Freddolino, Anton S. Arkhipov, Steven B. Larson, Alexander McPherson, and Klaus Schulten. Structure, 14:437-449, 2006.

Finding gas diffusion pathways in proteins: Application to O2 and H2 transport in CpI [FeFe]-hydrogenase and the role of packing defects. Jordi Cohen, Kwiseon Kim, Paul King, Michael Seibert, and Klaus Schulten. Structure, 13:1321-1329, 2005.

Binding dynamics of isolated nucleoporin repeat regions to importin-b. Timothy A. Isgro and Klaus Schulten. Structure, 13:1869-1879, 2005.

Conformational model of the Holliday junction transition deduced from molecular dynamics simulations. Jin Yu, Taekjip Ha, and Klaus Schulten. Nucleic Acids Research, 32:6683-6695, 2004.

Genetically engineered gold-binding polypeptides: Structure prediction and molecular dynamics. Rosemary Braun, Mehmet Sarikaya, and Klaus Schulten. Journal of Biomaterials Science, 13:747-758, 2002.

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