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Theoretical and Computational Chemistry

Working Paper

Atom Condensed Fukui Function for Condensed Phases and Biological Systems and Its Application to Enzymatic Fixation of Carbon Dioxide

Javier Oller, David A. Sáez, Esteban Vöhringer-Martinez

Version 2 posted 23 September 2019

1,315

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Biological and Medicinal Chemistry

Working Paper

Discovery of an MLLT1/3 YEATS Domain Chemical Probe

Moses Moustakim, Thomas Christott, Octovia P. Monteiro, James Bennett, Charline Giroud, Jennifer Ward, Catherine Rogers, Paul Smith, Ioanna Panagakou, Laura Diaz Saez, Suet Ling Felce, Vicki Gamble, Carina Gileadi, Nadia Halidi, David Heidenreich, Apirat Chaikuad, Stefan Knapp, Kilian Huber, Gillian Farnie, Jag Heer, Nenad Manevski, Gennady Poda, Rima Al-awar, Darren J. Dixon, Paul E. Brennan, Oleg Fedorov

Version 1 posted 18 September 2018

585

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Theoretical and Computational Chemistry

Working Paper

Catalytic Reaction Mechanism in Native and Mutant COMT from the Adaptive String Method and Mean Reaction Force Analysis.

David Adrian Saez, Kirill Zinovjev, Iñaki Tuñon, Esteban Vöhringer-Martinez

Version 1 posted 10 May 2018

549

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Organic Chemistry

Working Paper

Evaluation of the reaction mechanism between 1,4-dihydropyridines and α,β-unsaturated nitriles.

David Adrian Saez, Stefan Vogt-Geisse, Esteban Vöhringer-Martinez

Version 1 posted 11 July 2022

302

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Biological and Medicinal Chemistry

Working Paper

Pharmacology and Therapeutic Potential of Benzothiazole Analogues for Cocaine Use Disorder

Comfort A. Boateng, Ashley N. Nilson, Rebekah Placide, Mimi L. Pham, Franziska M. Jakobs, Noelia Boldizsar, Scot McIntosh, Leia S. Stallings, Ivana V. Korankyi, Shreya Kelshikar, Nisha Shah, Diandra Panasis, Abigail Muccilli, Maria Ladik, Brianna Maslonka, Connor McBride, Moises Ximello Sanchez, Ebrar Akca, Mohammad Alkhatib, Julianna Saez, Catherine Nguyen, Emily Kurtyan, Jacquelyn DePierro, Raymond Crowthers, Dylan Brunt, Alessandro Bonifazi, Amy H. Newman, Rana Rais, Barbara S. Slusher, R. Benjamin Free, David R. Sibley, Kent D. Stewart, Chun Wu, Scott E. Hemby, Thomas M. Keck

Version 2 posted 21 April 2023

479

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Theoretical and Computational Chemistry

Working Paper

Covalent adduct formation as strategy for efficient CO2 fixation in crotonyl-CoA carboxylases/reductases

Rodrigo Recabarren, Matthias Tinzl, David Saez, Aharon Gomez, Tobias Erb, Esteban Vöhringer-Martinez

Version 2 posted 21 April 2023

247

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Theoretical and Computational Chemistry

Working Paper

Electronic Structure Benchmark Calculations of Inorganic and Biochemical Carboxylation Reactions

Oscar A. Douglas-Gallardo, David A. Sáez, Stefan Vogt-Geisse, Esteban Vöhringer-Martinez

Version 2 posted 31 December 2018

906

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Theoretical and Computational Chemistry

Working Paper

Hydride Transfer Stereospecificity in Methenyl-Tetrahydromethanopterin: Donor-Dependent Effects

Cesar Oporto-Duhart, Nery Villegas-Escobar, Carlos Castillo, David Saez

Version 1 posted 20 November 2024

0

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8 results in David Saez in Authors: David Saez

Atom Condensed Fukui Function for Condensed Phases and Biological Systems and Its Application to Enzymatic Fixation of Carbon Dioxide

Discovery of an MLLT1/3 YEATS Domain Chemical Probe

Catalytic Reaction Mechanism in Native and Mutant COMT from the Adaptive String Method and Mean Reaction Force Analysis.

Evaluation of the reaction mechanism between 1,4-dihydropyridines and α,β-unsaturated nitriles.

Pharmacology and Therapeutic Potential of Benzothiazole Analogues for Cocaine Use Disorder

Covalent adduct formation as strategy for efficient CO2 fixation in crotonyl-CoA carboxylases/reductases

Electronic Structure Benchmark Calculations of Inorganic and Biochemical Carboxylation Reactions

Hydride Transfer Stereospecificity in Methenyl-Tetrahydromethanopterin: Donor-Dependent Effects

8 results in Authors: David Saez