Publications by authors named "Dayle Smith"

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Hit Expansion of a Noncovalent SARS-CoV-2 Main Protease Inhibitor.
Jens Glaser, Ada Sedova, Stephanie Galanie, Daniel W Kneller, Russell B Davidson, Dayle M A Smith, Jeremy C Smith

ACS Pharmacol Transl Sci· April 2022

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CO2 Reduction Catalyzed by Nitrogenase: Pathways to Formate, Carbon Monoxide, and Methane.
Nimesh Khadka, Dennis R Dean, Dayle Smith, Brian M Hoffman, Simone Raugei

Inorg Chem· September 2016

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The radical mechanism of biological methane synthesis by methyl-coenzyme M reductase.
Thanyaporn Wongnate, Dariusz Sliwa, Bojana Ginovska, Dayle Smith, Matthew W Wolf

Science· May 2016

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

J Chem Theory Comput· April 2015

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Modulation of active site electronic structure by the protein matrix to control [NiFe] hydrogenase reactivity.
Dayle M A Smith, Simone Raugei, Thomas C Squier

Phys Chem Chem Phys· November 2014

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Possible dynamically gated conductance along heme wires in bacterial multiheme cytochromes.
Dayle M A Smith, Kevin M Rosso

J Phys Chem B· July 2014

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Substrate channel in nitrogenase revealed by a molecular dynamics approach.
Dayle Smith, Karamatullah Danyal, Simone Raugei, Lance C Seefeldt

Biochemistry· April 2014

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Retention of conformational entropy upon calmodulin binding to target peptides is driven by transient salt bridges.
Dayle M A Smith, T P Straatsma, Thomas C Squier

Biophys J· October 2012

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

J Chem Theory Comput· June 2012

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Structure activity relationship of antiproliferative agents using multiple linear regression.
Leyte L Winfield, Tasha R Inniss, Dayle M Smith

Chem Biol Drug Des· September 2009

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A Preliminary Assessment of the Structure-Activity Relationship of Benzimidazole-Based Anti-Proliferative Agents.
Leyte L Winfield, Dayle M Smith, Kalani Halemano, Carmine S Leggett

Lett Drug Des Discov· January 2008

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Electronic coupling between heme electron-transfer centers and its decay with distance depends strongly on relative orientation.
Dayle M A Smith, Kevin M Rosso, Michel Dupuis, Marat Valiev, T P Straatsma

J Phys Chem B· August 2006

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

J Colloid Interface Sci· June 2004

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Characterization of electronic structure and properties of a Bis(histidine) heme model complex.
Dayle M A Smith, Michel Dupuis, Erich R Vorpagel, T P Straatsma

J Am Chem Soc· March 2003

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