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1.
Competing Reaction Mechanisms of Peptide Bond Formation in Water Revealed by Deep Potential Molecular Dynamics and Path Sampling.
J Am Chem Soc
; 146(20): 14213-14224, 2024 May 22.
Artículo
en Inglés
| MEDLINE | ID: mdl-38739765
2.
Understanding the Interactions of Ubiquitin-Specific Protease 7 with Its Substrates through Molecular Dynamics Simulations: Insights into the Role of Its C-Terminal Domains in Substrate Recognition.
J Chem Inf Model
; 64(10): 4134-4148, 2024 May 27.
Artículo
en Inglés
| MEDLINE | ID: mdl-38703206
3.
Insights into the Enhancement of the Poly(ethylene terephthalate) Degradation by FAST-PETase from Computational Modeling.
J Am Chem Soc
; 145(35): 19243-19255, 2023 Sep 06.
Artículo
en Inglés
| MEDLINE | ID: mdl-37585687
4.
Conformational Changes and ATP Hydrolysis in Zika Helicase: The Molecular Basis of a Biomolecular Motor Unveiled by Multiscale Simulations.
J Am Chem Soc
; 145(45): 24809-24819, 2023 11 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-37921592
5.
Elucidation of the Active Form and Reaction Mechanism in Human Asparaginase Type III Using Multiscale Simulations.
J Chem Inf Model
; 63(17): 5676-5688, 2023 09 11.
Artículo
en Inglés
| MEDLINE | ID: mdl-37635309
6.
Spatial and Temporal Resolution of the Oxygen-Independent Photoinduced DNA Interstrand Cross-Linking by a Nitroimidazole Derivative.
J Chem Inf Model
; 62(13): 3239-3252, 2022 07 11.
Artículo
en Inglés
| MEDLINE | ID: mdl-35771238
7.
Unraveling the Role of the Tyrosine Tetrad from the Binding Site of the Epigenetic Writer MLL3 in the Catalytic Mechanism and Methylation Multiplicity.
Int J Mol Sci
; 23(18)2022 Sep 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-36142254
8.
Mechanistic study of the biosynthesis of R-phenylacetylcarbinol by acetohydroxyacid synthase enzyme using hybrid quantum mechanics/molecular mechanics simulations.
Arch Biochem Biophys
; 707: 108849, 2021 Aug 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-33832752
9.
Mechanistic study of the biosynthesis of R-phenylcarbinol by acetohydroxyacid synthase enzyme using hybrid quantum mechanics/molecular mechanics simulations.
Arch Biochem Biophys
; 701: 108807, 2021 04 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-33587902
10.
Targeting the JAK/STAT Pathway: A Combined Ligand- and Target-Based Approach.
J Chem Inf Model
; 61(6): 3091-3108, 2021 06 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-33998810
11.
Inhibition Mechanism of SARS-CoV-2 Main Protease with Ketone-Based Inhibitors Unveiled by Multiscale Simulations: Insights for Improved Designs*.
Angew Chem Int Ed Engl
; 60(49): 25933-25941, 2021 12 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-34581471
12.
Quantifying the limits of transition state theory in enzymatic catalysis.
Proc Natl Acad Sci U S A
; 114(47): 12390-12395, 2017 11 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-29101125
13.
Heavy Enzymes and the Rational Redesign of Protein Catalysts.
Chembiochem
; 20(22): 2807-2812, 2019 11 18.
Artículo
en Inglés
| MEDLINE | ID: mdl-31016852
14.
A first peek into sub-picosecond dynamics of spin energy levels in magnetic biomolecules.
Phys Chem Chem Phys
; 21(21): 10908-10913, 2019 Jun 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-31080970
15.
Insights on the Origin of Catalysis on Glycine N-Methyltransferase from Computational Modeling.
J Am Chem Soc
; 140(12): 4327-4334, 2018 03 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-29460630
16.
Isotope Substitution of Promiscuous Alcohol Dehydrogenase Reveals the Origin of Substrate Preference in the Transition State.
Angew Chem Int Ed Engl
; 57(12): 3128-3131, 2018 03 12.
Artículo
en Inglés
| MEDLINE | ID: mdl-29341402
17.
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.
Artículo
en Inglés
| MEDLINE | ID: mdl-28334464
18.
Adaptive Finite Temperature String Method in Collective Variables.
J Phys Chem A
; 121(51): 9764-9772, 2017 Dec 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-29190105
19.
Singlet Oxygen Attack on Guanine: Reactivity and Structural Signature within the B-DNA Helix.
Chemistry
; 22(35): 12358-62, 2016 Aug 22.
Artículo
en Inglés
| MEDLINE | ID: mdl-27440482
20.
DFT Study on the Interaction of Tris(benzene-1,2-dithiolato)molybdenum Complex with Water. A Hydrolysis Mechanism Involving a Feasible Seven-Coordinate Aquomolybdenum Intermediate.
J Phys Chem A
; 120(48): 9636-9646, 2016 Dec 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-27933913