Electrostatic Embedding of Machine Learning Potentials

por Zinovjev, Kirill
Publicado 2023

Quantifying the limits of transition state theory in enzymatic catalysis

por Zinovjev, Kirill, Tuñón, Iñaki
Publicado 2017

Unveiling the Mechanistic Singularities of Caspases: A Computational Analysis of the Reaction Mechanism in Human Caspase-1

por Ramos-Guzmán, Carlos A., Ruiz-Pernía, J. Javier, Zinovjev, Kirill, Tuñón, Iñaki
Publicado 2023

The impact of SARS-CoV-2 3CL protease mutations on nirmatrelvir inhibitory efficiency. Computational insights into potential resistance mechanisms

por Ramos-Guzmán, Carlos A., Andjelkovic, Milorad, Zinovjev, Kirill, Ruiz-Pernía, J. Javier, Tuñón, Iñaki
Publicado 2023

Free energy along drug-protein binding pathways interactively sampled in virtual reality

por Deeks, Helen M., Zinovjev, Kirill, Barnoud, Jonathan, Mulholland, Adrian J., van der Kamp, Marc W., Glowacki, David R.
Publicado 2023

Tautomer-Specific Deacylation and Ω-Loop Flexibility Explain the Carbapenem-Hydrolyzing Broad-Spectrum Activity of the KPC-2 β-Lactamase

por Tooke, Catherine L., Hinchliffe, Philip, Beer, Michael, Zinovjev, Kirill, Colenso, Charlotte K., Schofield, Christopher J., Mulholland, Adrian J., Spencer, James
Publicado 2023

Studying the phosphoryl transfer mechanism of the E. coli phosphofructokinase-2: from X-ray structure to quantum mechanics/molecular mechanics simulations

por Murillo-López, Juliana, Zinovjev, Kirill, Pereira, Humberto, Caniuguir, Andres, Garratt, Richard, Babul, Jorge, Recabarren, Rodrigo, Alzate-Morales, Jans, Caballero, Julio, Tuñón, Iñaki, Cabrera, Ricardo
Publicado 2019