Search Results - "Simmerling, Carlos L."

The Unfolded State of the Villin Headpiece Helical Subdomain: Computational Studies of the Role of Locally Stabilized Structure by Wickstrom, Lauren, Okur, Asim, Song, Kun, Hornak, Viktor, Raleigh, Daniel P., Simmerling, Carlos L.

“…The 36 residue villin headpiece helical subdomain (HP36) is one of the fastest cooperatively folding proteins, folding on the microsecond timescale. HP36‘s…”
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Unraveling the Mechanism of a LOV Domain Optogenetic Sensor: A Glutamine Lever Induces Unfolding of the Jα Helix by Iuliano, James N., Collado, Jinnette Tolentino, Gil, Agnieszka A., Ravindran, Pavithran T., Lukacs, Andras, Shin, SeungYoun, Woroniecka, Helena A., Adamczyk, Katrin, Aramini, James M., Edupuganti, Uthama R., Hall, Christopher R., Greetham, Gregory M., Sazanovich, Igor V., Clark, Ian P., Daryaee, Taraneh, Toettcher, Jared E., French, Jarrod B., Gardner, Kevin H., Simmerling, Carlos L., Meech, Stephen R., Tonge, Peter J.

“…Light-activated protein domains provide a convenient, modular, and genetically encodable sensor for optogenetics and optobiology. Although these domains have…”
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Use of the Tubulin Bound Paclitaxel Conformation for Structure-Based Rational Drug Design by Geney, Raphaël, Sun, Liang, Pera, Paula, Bernacki, Ralph J., Xia, Shujun, Horwitz, Susan B., Simmerling, Carlos L., Ojima, Iwao

“…A new computational docking protocol has been developed and used in combination with conformational information inferred from REDOR-NMR experiments on…”
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Computer Determination of Peptide Conformations in Water: Different Roads to Structure by Simmerling, Carlos L., Elber, Ron

“…Fragments of proteins (short peptides) that "fold" suggest a mechanism of how complete conformational search in protein folding is avoided. We used a…”
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Reconciling the Solution and X-ray Structures of the Villin Headpiece Helical Subdomain:  Molecular Dynamics Simulations and Double Mutant Cycles Reveal a Stabilizing Cation−π Interaction by Wickstrom, Lauren, Bi, Yuan, Hornak, Viktor, Raleigh, Daniel P., Simmerling, Carlos

“…The 36-residue helical subdomain of the villin headpiece, HP36, is one of the smallest cooperatively folded proteins, folding on the microsecond time scale…”
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A mean-field approach to the determination of peptide structures in solution by Simmerling, Carlos L

“…The problem of predicting three-dimensional structures of peptide molecules in solution is investigated. The optimization method of locally enhanced sampling…”
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