Sérgio Manuel Marques, PhD.
výzkumník III – Loschmidtovy laboratoře
e‑mail: | |
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www: | https://smarques.weebly.com/ |
Počet publikací: 30
2019
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Computational Study of Protein-Ligand Unbinding for Enzyme Engineering
FRONTIERS IN CHEMISTRY, rok: 2019, ročník: 6, vydání: JAN 2019, DOI
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NMDA Receptor Opening and Closing-Transitions of a Molecular Machine Revealed by Molecular Dynamics
Biomolecules, rok: 2019, ročník: 9, vydání: 10, DOI
2018
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CAVER Analyst 2.0: Analysis and Visualization of Channels and Tunnels in Protein Structures and Molecular Dynamics Trajectories
Bioinformatics, rok: 2018, ročník: 34, vydání: 20, DOI
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Evolutionary Analysis As a Powerful Complement to Energy Calculations for Protein Stabilization
ACS Catalysis, rok: 2018, ročník: 8, vydání: 10, DOI
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Impact of the access tunnel engineering on catalysis is strictly ligand-specific
the FEBS Journal, rok: 2018, ročník: 285/2018, vydání: 8, DOI
2017
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Catalytic Cycle of Haloalkane Dehalogenases Toward Unnatural Substrates Explored by Computational Modeling
JOURNAL OF CHEMICAL INFORMATION AND MODELING, rok: 2017, ročník: 57, vydání: 8, DOI
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CaverDock 1.0
Rok: 2017
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Enzyme Tunnels and Gates As Relevant Targets in Drug Design
MEDICINAL RESEARCH REVIEWS, rok: 2017, ročník: 37, vydání: 5, DOI
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Watergate: Visual Exploration of Water Trajectories in Protein Dynamics
Eurographics Workshop on Visual Computing for Biology and Medicine, rok: 2017
2016
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Role of Tunnels and Gates in Enzymatic Catalysis
UNDERSTANDING ENZYMES: FUNCTION, DESIGN, ENGINEERING, AND ANALYSIS, rok: 2016, počet stran: 43 s.