Detalhe da pesquisa
1.
Computational study of the mechanism of a polyurethane esterase A (PueA) from Pseudomonas chlororaphis.
Faraday Discuss
; 2024 Jun 05.
Artigo
Inglês
| MEDLINE | ID: mdl-38836643
2.
Secondary Amine Catalysis in Enzyme Design: Broadening Protein Template Diversity through Genetic Code Expansion.
Angew Chem Int Ed Engl
; 63(22): e202403098, 2024 May 27.
Artigo
Inglês
| MEDLINE | ID: mdl-38545954
3.
Unlocking a (Pseudo)-Mechanically Interlocked Molecule with a Coronene "Shoehorn".
Angew Chem Int Ed Engl
; 62(18): e202301914, 2023 Apr 24.
Artigo
Inglês
| MEDLINE | ID: mdl-36861821
4.
Engineering a Highly Regioselective Fungal Peroxygenase for the Synthesis of Hydroxy Fatty Acids.
Angew Chem Int Ed Engl
; 62(9): e202217372, 2023 02 20.
Artigo
Inglês
| MEDLINE | ID: mdl-36583658
5.
Caught in Action: X-ray Structure of Thymidylate Synthase with Noncovalent Intermediate Analog.
Biochemistry
; 60(16): 1243-1247, 2021 04 27.
Artigo
Inglês
| MEDLINE | ID: mdl-33829766
6.
The role of streptavidin and its variants in catalysis by biotinylated secondary amines.
Org Biomol Chem
; 19(47): 10424-10431, 2021 12 08.
Artigo
Inglês
| MEDLINE | ID: mdl-34825690
7.
Computational Studies Suggest Promiscuous Candida antarctica Lipase B as an Environmentally Friendly Alternative for the Production of Epoxides.
J Chem Inf Model
; 61(7): 3604-3614, 2021 07 26.
Artigo
Inglês
| MEDLINE | ID: mdl-34251205
8.
Parallel reaction pathways and noncovalent intermediates in thymidylate synthase revealed by experimental and computational tools.
Proc Natl Acad Sci U S A
; 115(41): 10311-10314, 2018 10 09.
Artigo
Inglês
| MEDLINE | ID: mdl-30249644
9.
Influence of Dielectric Environment upon Isotope Effects on Glycoside Heterolysis: Computational Evaluation and Atomic Hessian Analysis.
J Am Chem Soc
; 142(3): 1556-1563, 2020 01 22.
Artigo
Inglês
| MEDLINE | ID: mdl-31887034
10.
Molecular Insights into the Substrate-Assisted Mechanism of Viral DNA 3'-End Processing in Intasome of Prototype Foamy Virus Integrase from Molecular Dynamic and QM/MM Studies.
J Chem Inf Model
; 59(6): 2995-3005, 2019 06 24.
Artigo
Inglês
| MEDLINE | ID: mdl-31117511
11.
Insights on the Origin of Catalysis on Glycine N-Methyltransferase from Computational Modeling.
J Am Chem Soc
; 140(12): 4327-4334, 2018 03 28.
Artigo
Inglês
| MEDLINE | ID: mdl-29460630
12.
Reaction Mechanism of Organocatalytic Michael Addition of Nitromethane to Cinnamaldehyde: A Case Study on Catalyst Regeneration and Solvent Effects.
J Phys Chem A
; 122(1): 451-459, 2018 Jan 11.
Artigo
Inglês
| MEDLINE | ID: mdl-29256614
13.
Reactivity and Selectivity of Iminium Organocatalysis Improved by a Protein Host.
Angew Chem Int Ed Engl
; 57(38): 12478-12482, 2018 09 17.
Artigo
Inglês
| MEDLINE | ID: mdl-30027571
14.
Revealing the Origin of the Efficiency of the De Novo Designed Kemp Eliminase HG-3.17 by Comparison with the Former Developed HG-3.
Chemistry
; 23(31): 7582-7589, 2017 Jun 01.
Artigo
Inglês
| MEDLINE | ID: mdl-28334464
15.
Binding Analysis of Some Classical Acetylcholinesterase Inhibitors: Insights for a Rational Design Using Free Energy Perturbation Method Calculations with QM/MM MD Simulations.
J Chem Inf Model
; 57(4): 958-976, 2017 04 24.
Artigo
Inglês
| MEDLINE | ID: mdl-28406297
16.
Dynamic and Electrostatic Effects on the Reaction Catalyzed by HIV-1 Protease.
J Am Chem Soc
; 138(50): 16283-16298, 2016 12 21.
Artigo
Inglês
| MEDLINE | ID: mdl-27935692
17.
Peptide Bond Formation Mechanism Catalyzed by Ribosome.
J Am Chem Soc
; 137(37): 12024-34, 2015 Sep 23.
Artigo
Inglês
| MEDLINE | ID: mdl-26325003
18.
The influence of active site conformations on the hydride transfer step of the thymidylate synthase reaction mechanism.
Phys Chem Chem Phys
; 17(46): 30793-804, 2015 Dec 14.
Artigo
Inglês
| MEDLINE | ID: mdl-25868526
19.
Is Promiscuous CALB a Good Scaffold for Designing New Epoxidases?
Molecules
; 20(10): 17789-806, 2015 Sep 25.
Artigo
Inglês
| MEDLINE | ID: mdl-26404218
20.
Electrostatics as a Guiding Principle in Understanding and Designing Enzymes.
J Chem Theory Comput
; 20(5): 1783-1795, 2024 Mar 12.
Artigo
Inglês
| MEDLINE | ID: mdl-38410913