Search Results - "Smith, Dayle M.A."

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…”
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Cytosine anions: ab initio study by Smith, Dayle M.A, Jalbout, Abraham F, Smets, Johan, Adamowicz, Ludwik

“…Theoretical ab initio calculations have been performed to determine the stability of covalent and dipole-bound anions of cytosine. The work is related to the…”
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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…”
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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…”
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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…”
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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…”
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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…”
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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…”
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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…”
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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…”
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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…”
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Reaction of hydroquinone with hematite by Stack, Andrew G., Rosso, Kevin M., Smith, Dayle M.A., Eggleston, Carrick M.

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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…”
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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…”
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Cytosine anions: abinitio study by Smith, Dayle M.A, Jalbout, Abraham F, Smets, Johan, Adamowicz, Ludwik

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Ab initio theoretical study of dipole-bound anions of molecular complexes: formaldehyde dimer anion by Smith, Dayle M.A., Smets, Johan, Elkadi, Yasser, Adamowicz, Ludwik

“…Theoretical ab initio calculations reveal that when two formaldehyde molecules form a cluster with a collinear orientation of their dipoles and a perpendicular…”
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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…”
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Ab initio theoretical study of dipole-bound anions of molecular complexes. [H 2O⋯HCN] − and [HCN⋯H 2O] − anions by Smith, Dayle M.A., Smets, Johan, Elkadi, Yasser, Adamowicz, Ludwik

“…Ab initio calculations have been performed to determine structures and adiabatic electron affinities of water complexes of hydrogen cyanide. In these systems…”
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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…”
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Dipole-bound anion of hydrogen fluoride dimer: theoretical ab initio study by Ramaekers, Riet, Smith, Dayle M.A., Elkadi, Yasser, Adamowicz, Ludwik

“…Ab initio calculations have been performed to determine the electron affinity of the hydrogen fluoride dimer, (HF) 2. Although, a single hydrogen fluoride…”
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