Saez DA - Search Results

1

Electronic structure benchmark calculations of inorganic and biochemical carboxylation reactions.

Douglas-Gallardo OA, Saez DA, Vogt-Geisse S, Vöhringer-Martinez E. Douglas-Gallardo OA, et al. Among authors: saez da. J Comput Chem. 2019 May 15;40(13):1401-1413. doi: 10.1002/jcc.25795. Epub 2019 Feb 16. J Comput Chem. 2019. PMID: 30770583

2

A consistent S-Adenosylmethionine force field improved by dynamic Hirshfeld-I atomic charges for biomolecular simulation.

Saez DA, Vöhringer-Martinez E. Saez DA, et al. J Comput Aided Mol Des. 2015 Oct;29(10):951-61. doi: 10.1007/s10822-015-9864-1. Epub 2015 Aug 15. J Comput Aided Mol Des. 2015. PMID: 26276557

3

The effect of the environment on the methyl transfer reaction mechanism between trimethylsulfonium and phenolate.

Saez DA, Vogt-Geisse S, Inostroza-Rivera R, Kubař T, Elstner M, Toro-Labbé A, Vöhringer-Martinez E. Saez DA, et al. Phys Chem Chem Phys. 2016 Sep 14;18(34):24033-42. doi: 10.1039/c6cp02821g. Epub 2016 Aug 15. Phys Chem Chem Phys. 2016. PMID: 27524496

4

Catalytic Reaction Mechanism in Native and Mutant Catechol- O-methyltransferase from the Adaptive String Method and Mean Reaction Force Analysis.

Saez DA, Zinovjev K, Tuñón I, Vöhringer-Martinez E. Saez DA, et al. J Phys Chem B. 2018 Sep 27;122(38):8861-8871. doi: 10.1021/acs.jpcb.8b07339. Epub 2018 Sep 12. J Phys Chem B. 2018. PMID: 30157632

5

Awakening the Sleeping Carboxylase Function of Enzymes: Engineering the Natural CO₂-Binding Potential of Reductases.

Bernhardsgrütter I, Schell K, Peter DM, Borjian F, Saez DA, Vöhringer-Martinez E, Erb TJ. Bernhardsgrütter I, et al. Among authors: saez da. J Am Chem Soc. 2019 Jun 26;141(25):9778-9782. doi: 10.1021/jacs.9b03431. Epub 2019 Jun 14. J Am Chem Soc. 2019. PMID: 31188584 Free PMC article.

6

Four amino acids define the CO₂ binding pocket of enoyl-CoA carboxylases/reductases.

Stoffel GMM, Saez DA, DeMirci H, Vögeli B, Rao Y, Zarzycki J, Yoshikuni Y, Wakatsuki S, Vöhringer-Martinez E, Erb TJ. Stoffel GMM, et al. Among authors: saez da. Proc Natl Acad Sci U S A. 2019 Jul 9;116(28):13964-13969. doi: 10.1073/pnas.1901471116. Epub 2019 Jun 26. Proc Natl Acad Sci U S A. 2019. PMID: 31243147 Free PMC article.

7

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

Oller J, Saez DA, Vöhringer-Martinez E. Oller J, et al. Among authors: saez da. J Phys Chem A. 2020 Feb 6;124(5):849-857. doi: 10.1021/acs.jpca.9b07012. Epub 2020 Jan 29. J Phys Chem A. 2020. PMID: 31951411

8

Intersubunit Coupling Enables Fast CO₂-Fixation by Reductive Carboxylases.

DeMirci H, Rao Y, Stoffel GM, Vögeli B, Schell K, Gomez A, Batyuk A, Gati C, Sierra RG, Hunter MS, Dao EH, Ciftci HI, Hayes B, Poitevin F, Li PN, Kaur M, Tono K, Saez DA, Deutsch S, Yoshikuni Y, Grubmüller H, Erb TJ, Vöhringer-Martinez E, Wakatsuki S. DeMirci H, et al. Among authors: saez da. ACS Cent Sci. 2022 Aug 24;8(8):1091-1101. doi: 10.1021/acscentsci.2c00057. Epub 2022 Apr 25. ACS Cent Sci. 2022. PMID: 36032767 Free PMC article.

9

Ene-adducts from 1,4-dihydropyridines and α,β-unsaturated nitriles: asynchronous transition states displaying aromatic features.

Saez DA, Vogt-Geisse S, Vöhringer-Martinez E. Saez DA, et al. Org Biomol Chem. 2022 Nov 16;20(44):8662-8671. doi: 10.1039/d2ob00989g. Org Biomol Chem. 2022. PMID: 36281944

10

High yield synthesis and reactivity of a phosphinidene bridged dimolybdenum complex.

García ME, Riera V, Ruiz MA, Sáez D, Vaissermann J, Jeffery JC. García ME, et al. J Am Chem Soc. 2002 Dec 4;124(48):14304-5. doi: 10.1021/ja021072o. J Am Chem Soc. 2002. PMID: 12452694

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