Search Results - "Smith, Dayle M."

Possible Dynamically Gated Conductance along Heme Wires in Bacterial Multiheme Cytochromes by Smith, Dayle M. A, Rosso, Kevin M

“…The staggered cross decaheme configuration of electron transfer cofactors in the outer-membrane cytochrome MtrF serves as a prototype for conformationally…”
Get full text

Hit Expansion of a Noncovalent SARS-CoV‑2 Main Protease Inhibitor by Glaser, Jens, Sedova, Ada, Galanie, Stephanie, Kneller, Daniel W, Davidson, Russell B, Maradzike, Elvis, Del Galdo, Sara, Labbé, Audrey, Hsu, Darren J, Agarwal, Rupesh, Bykov, Dmytro, Tharrington, Arnold, Parks, Jerry M, Smith, Dayle M. A, Daidone, Isabella, Coates, Leighton, Kovalevsky, Andrey, Smith, Jeremy C

“…Inhibition of the SARS-CoV-2 main protease (Mpro) is a major focus of drug discovery efforts against COVID-19. Here we report a hit expansion of non-covalent…”
Get full text

Proton Dynamics on Goethite Nanoparticles and Coupling to Electron Transport by Zarzycki, Piotr, Smith, Dayle M, Rosso, Kevin M

“…The surface chemistry of metal oxide particles is governed by the charge that develops at the interface with aqueous solution. Mineral transformation,…”
Get full text

Force-Field Development and Molecular Dynamics of [NiFe] Hydrogenase by Smith, Dayle M. A, Xiong, Yijia, Straatsma, T. P, Rosso, Kevin M, Squier, Thomas C

“…Classical molecular force-field parameters describing the structure and motion of metal clusters in [NiFe] hydrogenase enzymes can be used to compare the…”
Get full text

Electronic Coupling between Heme Electron-Transfer Centers and Its Decay with Distance Depends Strongly on Relative Orientation by Smith, Dayle M. A, Rosso, Kevin M, Dupuis, Michel, Valiev, Marat, Straatsma, T. P

“…A method for calculating the electron-transfer matrix element V RP using density functional theory Kohn−Sham orbitals is presented and applied to heme dimers…”
Get full text

Retention of Conformational Entropy upon Calmodulin Binding to Target Peptides Is Driven by Transient Salt Bridges by Smith, Dayle M.A., Straatsma, T.P., Squier, Thomas C.

“…Calmodulin (CaM) is a highly flexible calcium-binding protein that mediates signal transduction through an ability to differentially bind to highly variable…”
Get full text

Characterization of Electronic Structure and Properties of a Bis(histidine) Heme Model Complex by Smith, Dayle M. A, Dupuis, Michel, Vorpagel, Erich R, Straatsma, T. P

“…Ferric and ferrous hemes, such as those present in electron transfer proteins, often have low-lying spin states that are very close in energy. To explore the…”
Get full text

Self-Exchange Electron Transfer Kinetics and Reduction Potentials for Anthraquinone Disulfonate by Rosso, Kevin M, Smith, Dayle M. A, Wang, Zheming, Ainsworth, Calvin C, Fredrickson, Jim K

“…An electron transfer model for self-exchange reactions of 9,10-anthraquinone-2,6-disulfonate (AQDS) in aqueous solution has been formulated by using a…”
Get full text

Aspects of Aqueous Iron and Manganese (II/III) Self-Exchange Electron Transfer Reactions by Rosso, Kevin M, Smith, Dayle M. A, Dupuis, Michel

“…Ab initio methods were applied to the calculation of the reorganization energy λ and the electronic coupling matrix element V AB for the outer-sphere Fe(OH2)6…”
Get full text

Reaction of hydroquinone with hematite: II. Calculated electron-transfer rates and comparison to the reductive dissolution rate by Stack, Andrew G., Rosso, Kevin M., Smith, Dayle M.A., Eggleston, Carrick M.

“…The rate of reaction of hematite with quinones and the quinone moieties of larger molecules may be an important factor in limiting the rate of reductive…”
Get full text

Search for Stable Anions of Uracil−Water Clusters. Ab Initio Theoretical Studies by Smets, Johan, Smith, Dayle M. A, Elkadi, Yasser, Adamowicz, Ludwik

“…In this work we investigate the ability of the uracil·water complex to form stable anionic systems. As the experimental evidence and theoretical calculations…”
Get full text

Isomerism of the Covalent Anion of the Uracil−Thymine Dimer. Ab Initio Study by Smith, Dayle M. A, Smets, Johan, Adamowicz, Ludwik

“…Theoretical ab initio calculations have been performed to determine the ability of the uracil−thymine (U·T) dimer to form stable covalent anions. The are two…”
Get full text

Structure Activity Relationship of Antiproliferative Agents using Multiple Linear Regression by Winfield, Leyte L, Inniss, Tasha R, Smith, Dayle M

“…With cancer-related fatalities being the second leading cause of death in the USA, understanding the activity of effective chemotherapeutic agents is critical…”
Get full text

Multiplet splittings and other properties from density functional theory: an assessment in iron-porphyrin systems by Smith, Dayle M. A., Dupuis, Michel, Straatsma, T. P.

“…In transition metal compounds with spin states close in energy, the magnitude and sign of the energy splitting calculated with density functional theory…”
Get full text

Anions of the Hydrogen-Bonded Uracil Dimer. Ab Initio Theoretical Study by Smith, Dayle M. A, Smets, Johan, Adamowicz, Ludwik

“…Theoretical ab initio calculations have been performed to determine the ability of the hydrogen-bonded uracil dimer to form stable anions. The major…”
Get full text

Methylation Reduces Electron Affinity of Uracil. Ab Initio Theoretical Study by Smith, Dayle M. A, Smets, Johan, Elkadi, Yasser, Adamowicz, Ludwik

“…Following the experimental characterization of the N,N-dimethylated uracil anion by Bowen and co-workers, we have undertaken an investigation of the influence…”
Get full text

A Substrate Channel in Nitrogenase Revealed by a Molecular Dynamics Approach by Smith, Dayle M., Raugei, Simone, Danyal, Karamatullah, Seefeldt, Lance

Get full text

Identification of Noninterfacial Amino Acids Important for Molecular Recognition in Calmodulin by Baird, Cheryl L., Beech, Brenda M., Boschek, Curt B., Xiong, Yijia, Smith, Dayle M., Squier, Thomas C.

Get full text

Anomaly Detection over Streaming Data: Indy500 Case Study by Widanage, Chathura, Li, Jiayu, Tyagi, Sahil, Teja, Ravi, Peng, Bo, Kamburugamuve, Supun, Baum, Dan, Smith, Dayle, Qiu, Judy, Koskey, Jon

“…Sports racing is attracting billions of audiences each year. It is powered and transformed by the latest data analysis technologies, from race car design,…”
Get full text

Kincare and the American Corporation by McNichol, Kathleen S.

Get full text