Computational Study of Protein-Ligand Unbinding for Enzyme Engineering

por Marques, Sérgio M., Bednar, David, Damborsky, Jiri
Publicado 2019

Atypical homodimerization revealed by the structure of the (S)-enantioselective haloalkane dehalogenase DmmarA from Mycobacterium marinum

por Snajdarova, Karolina, Marques, Sérgio M., Damborsky, Jiri, Bednar, David, Marek, Martin
Publicado 2023

NMDA Receptor Opening and Closing—Transitions of a Molecular Machine Revealed by Molecular Dynamics

por Černý, Jiří, Božíková, Paulína, Balík, Aleš, Marques, Sérgio M., Vyklický, Ladislav
Publicado 2019

Screening of Natural Compounds as P-Glycoprotein Inhibitors against Multidrug Resistance

por Marques, Sérgio M., Šupolíková, Lucie, Molčanová, Lenka, Šmejkal, Karel, Bednar, David, Slaninová, Iva
Publicado 2021

Screening of world approved drugs against highly dynamical spike glycoprotein of SARS-CoV-2 using CaverDock and machine learning

por Pinto, Gaspar P., Vavra, Ondrej, Marques, Sergio M., Filipovic, Jiri, Bednar, David, Damborsky, Jiri
Publicado 2021

Decoding the intricate network of molecular interactions of a hyperstable engineered biocatalyst

por Markova, Klara, Chmelova, Klaudia, Marques, Sérgio M., Carpentier, Philippe, Bednar, David, Damborsky, Jiri, Marek, Martin
Publicado 2020

Copper sulphate impact on the antioxidant defence system of the marine bivalves Cerastoderma edule and Scrobicularia plana

por Mesquita, Andreia F., Marques, Sérgio M., Marques, João C., Gonçalves, Fernando J. M., Gonçalves, Ana M. M.
Publicado 2019

Mechanism-Based Strategy for Optimizing HaloTag Protein Labeling

por Marques, Sérgio M., Slanska, Michaela, Chmelova, Klaudia, Chaloupkova, Radka, Marek, Martin, Clark, Spencer, Damborsky, Jiri, Kool, Eric T., Bednar, David, Prokop, Zbynek
Publicado 2022

Advancing Enzyme’s Stability and Catalytic Efficiency through Synergy of Force-Field Calculations, Evolutionary Analysis, and Machine Learning

por Kunka, Antonin, Marques, Sérgio M., Havlasek, Martin, Vasina, Michal, Velatova, Nikola, Cengelova, Lucia, Kovar, David, Damborsky, Jiri, Marek, Martin, Bednar, David, Prokop, Zbynek
Publicado 2023

CAVER Analyst 2.0: analysis and visualization of channels and tunnels in protein structures and molecular dynamics trajectories

por Jurcik, Adam, Bednar, David, Byska, Jan, Marques, Sergio M, Furmanova, Katarina, Daniel, Lukas, Kokkonen, Piia, Brezovsky, Jan, Strnad, Ondrej, Stourac, Jan, Pavelka, Antonin, Manak, Martin, Damborsky, Jiri, Kozlikova, Barbora
Publicado 2018

Illuminating the mechanism and allosteric behavior of NanoLuc luciferase

por Nemergut, Michal, Pluskal, Daniel, Horackova, Jana, Sustrova, Tereza, Tulis, Jan, Barta, Tomas, Baatallah, Racha, Gagnot, Glwadys, Novakova, Veronika, Majerova, Marika, Sedlackova, Karolina, Marques, Sérgio M., Toul, Martin, Damborsky, Jiri, Prokop, Zbynek, Bednar, David, Janin, Yves L., Marek, Martin
Publicado 2023

Domino-like effect of C112R mutation on ApoE4 aggregation and its reduction by Alzheimer’s Disease drug candidate

por Nemergut, Michal, Marques, Sérgio M., Uhrik, Lukas, Vanova, Tereza, Nezvedova, Marketa, Gadara, Darshak Chandulal, Jha, Durga, Tulis, Jan, Novakova, Veronika, Planas-Iglesias, Joan, Kunka, Antonin, Legrand, Anthony, Hribkova, Hana, Pospisilova, Veronika, Sedmik, Jiri, Raska, Jan, Prokop, Zbynek, Damborsky, Jiri, Bohaciakova, Dasa, Spacil, Zdenek, Hernychova, Lenka, Bednar, David, Marek, Martin
Publicado 2023