Search Results - "Floriano, W B"

Favorable adsorption of capped amino acids on graphene substrate driven by desolvation effect by Dragneva, N, Floriano, W B, Stauffer, D, Mawhinney, R C, Fanchini, G, Rubel, O

“…The use of graphene-based nanomaterials is being explored in the context of various biomedical applications. Here, we performed a molecular dynamics simulation…”
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Making Sense of Olfaction through Predictions of the 3-D Structure and Function of Olfactory Receptors by Floriano, Wely B., Vaidehi, Nagarajan, Goddard, William A.

“…We used the MembStruk first principles computational technique to predict the three-dimensional (3-D) structure of six mouse olfactory receptors (S6, S18, S19,…”
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An atomic charge model for graphene oxide for exploring its bioadhesive properties in explicit water by Stauffer, D, Dragneva, N, Floriano, W B, Mawhinney, R C, Fanchini, G, French, S, Rubel, O

“…Graphene Oxide (GO) has been shown to exhibit properties that are useful in applications such as biomedical imaging, biological sensors, and drug delivery. The…”
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Sweet Taste Receptor Gene Variation and Aspartame Taste in Primates and Other Species by XIA LI, BACHMANOV, Alexander A, MAEHASHI, Kenji, WEIHUA LI, LIM, Raymond, BRAND, Joseph G, BEAUCHAMP, Gary K, REED, Danielle R, THAI, Chloe, FLORIANO, Wely B

“…Aspartame is a sweetener added to foods and beverages as a low-calorie sugar replacement. Unlike sugars, which are apparently perceived as sweet and desirable…”
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Prediction of Structure and Function of G Protein-Coupled Receptors by Vaidehi, Nagarajan, Floriano, Wely B., Trabanino, Rene, Hall, Spencer E., Freddolino, Peter, Choi, Eun Jung, Zamanakos, Georgios, Goddard, William A.

“…G protein-coupled receptors (GPCRs) mediate our sense of vision, smell, taste, and pain. They are also involved in cell recognition and communication…”
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The Predicted 3D Structure of the Human D2 Dopamine Receptor and the Binding Site and Binding Affinities for Agonists and Antagonists by Kalani, M Yashar S, Vaidehi, Nagarajan, Hall, Spencer E, Trabanino, Rene J, Freddolino, Peter L, Kalani, Maziyar A, Floriano, Wely B, Kam, Victor Wai Tak, Goddard, 3rd, William A

“…Dopamine neurotransmitter and its receptors play a critical role in the cell signaling process responsible for information transfer in neurons functioning in…”
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Effects of pressure on the structure of metmyoglobin: Molecular dynamics predictions for pressure unfolding through a molten globule intermediate by Floriano, Wely B., Nascimento, Marco A. C., Domont, Gilberto B., Goddard, William A.

“…We investigated the pathway for pressure unfolding of metmyoglobin using molecular dynamics (MD) for a range of pressures (0. 1 MPa to 1. 2 GPa) and a…”
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First Principles Predictions of the Structure and Function of G-Protein-Coupled Receptors: Validation for Bovine Rhodopsin by Trabanino, Rene J., Hall, Spencer E., Vaidehi, Nagarajan, Floriano, Wely B., Kam, Victor W.T., Goddard, William A.

“…G-protein-coupled receptors (GPCRs) are involved in cell communication processes and with mediating such senses as vision, smell, taste, and pain. They…”
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Molecular Mechanisms Underlying Differential Odor Responses of a Mouse Olfactory Receptor by Floriano, Wely B., Vaidehi, Nagarajan, Goddard, William A., Singer, Michael S., Shepherd, Gordon M.

“…The prevailing paradigm for G protein-coupled receptors is that each receptor is narrowly tuned to its ligand and closely related agonists. An outstanding…”
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Interaction of e. coli outer-membrane protein A with sugars on the receptors of the brain microvascular endothelial cells by Datta, Deepshikha, Vaidehi, Nagarajan, Floriano, Wely B., Kim, Kwang S., Prasadarao, Nemani V., Goddard III, William A.

“…Esherichia coli, the most common gram‐negative bacteria, can penetrate the brain microvascular endothelial cells (BMECs) during the neonatal period to cause…”
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Theoretical study of arginine–carboxylate interactions by Melo, A., Ramos, M.J., B. Floriano, W., Gomes, J.A.N.F, Leão, J.F.R., Magalhães, A.L., Maigret, B., C. Nascimento, M., Reuter, N.

“…The importance of the guanidinium–carboxylate interactions has sprung from the observed salt bridges often present in biological systems involving the…”
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The search for a new model structure of beta-factor XIIa by Henriques, E S, Floriano, W B, Reuter, N, Melo, A, Brown, D, Gomes, J A, Maigret, B, Nascimento, M A, Ramos, M J

“…We present the search for a new model of beta-factor XIIa, a blood coagulation enzyme, with an unknown experimental 3D-structure. We decided to build not one…”
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On the hsp26 of Saccharomyces cerevisiae by Silva, J T, Verícimo, M A, Floriano, W B, Dutra, M B, Panek, A D

“…The function of the small size hsps in Saccharomyces cerevisiae has yet to be convincingly established. In this paper we present some aspects of the physiology…”
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Predicted 3D structure for the human beta 2 adrenergic receptor and its binding site for agonists and antagonists by Freddolino, Peter L, Kalani, M Yashar S, Vaidehi, Nagarajan, Floriano, Wely B, Hall, Spencer E, Trabanino, Rene J, Kam, Victor Wai Tak, Goddard, 3rd, William A

“…We report the 3D structure of human beta2 adrenergic receptor (AR) predicted by using the MembStruk first principles method. To validate this structure, we use…”
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HierVLS Hierarchical Docking Protocol for Virtual Ligand Screening of Large-Molecule Databases by Floriano, Wely B, Vaidehi, Nagarajan, Zamanakos, Georgios, Goddard, William A

“…To provide practical means for rapidly scanning the extensive experimental combinatorial chemistry libraries now available for high-throughput screening (HTS),…”
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Predicted 3-D structures for mouse 17 and rat 17 olfactory receptors and comparison of predicted odor recognition profiles with experiment by HALL, Spencer E, FLORIANO, Wely B, VAIDEHI, Nagarajan, GODDARD, William A

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Test of the Binding Threshold Hypothesis for olfactory receptors: Explanation of the differential binding of ketones to the mouse and human orthologs of olfactory receptor 912‐93 by Hummel, Patrick, Vaidehi, Nagarajan, Floriano, Wely B., Hall, Spencer E., Goddard, William A.

“…We tested the Binding Threshold Hypothesis (BTH) for activation of olfactory receptors (ORs): To activate an OR, the odorant must bind to the OR with binding…”
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The MPSim-Dock hierarchical docking algorithm: Application to the eight trypsin inhibitor cocrystals by Cho, Art E., Wendel, John A., Vaidehi, Nagarajan, Kekenes-Huskey, Peter M., Floriano, Wely B., Maiti, Prabal K., Goddard III, William A.

“…To help improve the accuracy of protein–ligand docking as a useful tool for drug discovery, we developed MPSim‐Dock, which ensures a comprehensive sampling of…”
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Fidelity of Phenylalanyl-tRNA Synthetase in Binding the Natural Amino Acids by Kekenes-Huskey, Peter M, Vaidehi, Nagarajan, Floriano, Wely B, Goddard, William A

“…Aminoacyl-tRNA synthetases guard the fidelity of cognate amino acid incorporation during protein biosynthesis; for example, phenylalanyl-tRNA synthetase…”
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Modeling enzyme-inhibitor interactions in serine proteases by Ramos, Maria João, Melo, André, Henriques, Elsa S., Gomes, José A. N. F., Reuter, Nathalie, Maigret, Bernard, Floriano, Wely B., Nascimento, Marco A. C.

“…We are interested in modeling enzyme–inhibitor interactions with a view to improve the understanding of the biology of these processes. The present work…”
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