Suchergebnisse - "Arafet, Kemel"

PubPharm (13)

1

Peptidyl nitroalkene inhibitors of main protease rationalized by computational and crystallographic investigations as antivirals against SARS-CoV-2

enthalten in: Communications chemistry | 2024

von Medrano, F. | de la Hoz-Rodríguez, S. | Martí, S. | +15

2

Impact of the Recognition Part of Dipeptidyl Nitroalkene Compounds on the Inhibition Mechanism of Cysteine Proteases Cruzain and Cathepsin L

enthalten in: ACS catalysis | 2023

von Arafet, K. | Royo, S. | Schirmeister, T. | +3

3

Mechanistic Modeling of Lys745 Sulfonylation in EGFR C797S Reveals Chemical Determinants for Inhibitor Activity and Discriminates Reversible from Irreversible Agents

enthalten in: Journal of chemical information and modeling | 2023

von Arafet, K. | Scalvini, L. | Galvani, F. | +4

4

Impact of Warhead Modulations on the Covalent Inhibition of SARS-CoV-2 Mpro Explored by QM/MM Simulations

enthalten in: ACS catalysis | 2022

von Martí, S. | Arafet, K. | Lodola, A. | +3

5

Elucidating the Dual Mode of Action of Dipeptidyl Enoates in the Inhibition of Rhodesain Cysteine Proteases

enthalten in: Chemistry (Weinheim an der Bergstrasse, Germany) | 2021

von Arafet, K. | González, F. | Moliner, V.

6

QM/MM Study of the Enzymatic Biodegradation Mechanism of Polyethylene Terephthalate

enthalten in: Journal of chemical information and modeling | 2021

von Boneta, S. | Arafet, K. | Moliner, V.

7

Caught in Action : X-ray Structure of Thymidylate Synthase with Noncovalent Intermediate Analog

enthalten in: Biochemistry | 2021

von Kholodar, S. | Finer-Moore, J. | Świderek, K. | +4

8

Mechanism of inhibition of SARS-CoV-2 Mpro by N3 peptidyl Michael acceptor explained by QM/MM simulations and design of new derivatives with tunable chemical reactivity

enthalten in: Chemical science | 2020

von Arafet, K. | Serrano-Aparicio, N. | Lodola, A. | +4

9

Quantum Mechanics/Molecular Mechanics Studies of the Mechanism of Cysteine Proteases Inhibition by Dipeptidyl Nitroalkenes

enthalten in: Chemistry (Weinheim an der Bergstrasse, Germany) | 2020

von Arafet, K. | González, F. | Moliner, V.

10

Quantum mechanics/molecular mechanics studies of the mechanism of cysteine protease inhibition by peptidyl-2,3-epoxyketones

enthalten in: Physical chemistry chemical physics : PCCP | 2017

von Arafet, K. | Ferrer, S. | González, F. | +1