Search Results - "Escalante, Diego E"

Parameterization and Application of the General Amber Force Field to Model Fluoro Substituted Furanose Moieties and Nucleosides by Escalante, Diego E, Aldrich, Courtney C, Ferguson, David M

“…Molecular mechanics force field calculations have historically shown significant limitations in modeling the energetic and conformational interconversions of…”
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Prediction of Ligand Transport along Hydrophobic Enzyme Nanochannels by Escalante, Diego E., Aksan, Alptekin

“…Buried active sites of enzymes are connected to the bulk solvent through a network of hydrophobic channels. We developed a discretized model that can…”
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Role of Water Hydrogen Bonding on Transport of Small Molecules inside Hydrophobic Channels by Escalante, Diego E, Aksan, Alptekin

“…We conducted a systematic analysis of water networking inside smooth hyperboloid hydrophobic structures (cylindrical, barrel, and hourglass shapes) to…”
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In Silico Identification of Bioremediation Potential: Carbamazepine and Other Recalcitrant Personal Care Products by Aukema, Kelly G, Escalante, Diego E, Maltby, Meghan M, Bera, Asim K, Aksan, Alptekin, Wackett, Lawrence P

“…Emerging contaminants are principally personal care products not readily removed by conventional wastewater treatment and, with an increasing reliance on water…”
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Structural modeling and analysis of the SARS-CoV-2 cell entry inhibitor camostat bound to the trypsin-like protease TMPRSS2 by Escalante, Diego E., Ferguson, David M.

“…The type II transmembrane serine protease TMPRSS2 facilitates the entry of coronaviruses, such as SARS-CoV-2, into host cells by cleaving the S 1 /S 2…”
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Simulation of the Bottleneck Controlling Access into a Rieske Active Site: Predicting Substrates of Naphthalene 1,2-Dioxygenase by Escalante, Diego E, Aukema, Kelly G, Wackett, Lawrence P, Aksan, Alptekin

“…Naphthalene 1,2-dioxygenase (NDO) has been computationally understudied despite the extensive experimental knowledge obtained for this enzyme, including…”
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