Sérgio Manuel Marques, PhD.
Researcher III, Loschmidt Laboratories
E‑mail: | |
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Web: | https://smarques.weebly.com/ |
Total number of publications: 30
2019
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Computational Study of Protein-Ligand Unbinding for Enzyme Engineering
FRONTIERS IN CHEMISTRY, year: 2019, volume: 6, edition: JAN 2019, DOI
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NMDA Receptor Opening and Closing-Transitions of a Molecular Machine Revealed by Molecular Dynamics
Biomolecules, year: 2019, volume: 9, edition: 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, year: 2018, volume: 34, edition: 20, DOI
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Evolutionary Analysis As a Powerful Complement to Energy Calculations for Protein Stabilization
ACS Catalysis, year: 2018, volume: 8, edition: 10, DOI
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Impact of the access tunnel engineering on catalysis is strictly ligand-specific
the FEBS Journal, year: 2018, volume: 285/2018, edition: 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, year: 2017, volume: 57, edition: 8, DOI
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CaverDock 1.0
Year: 2017
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Enzyme Tunnels and Gates As Relevant Targets in Drug Design
MEDICINAL RESEARCH REVIEWS, year: 2017, volume: 37, edition: 5, DOI
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Watergate: Visual Exploration of Water Trajectories in Protein Dynamics
Eurographics Workshop on Visual Computing for Biology and Medicine, year: 2017
2016
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Role of Tunnels and Gates in Enzymatic Catalysis
UNDERSTANDING ENZYMES: FUNCTION, DESIGN, ENGINEERING, AND ANALYSIS, year: 2016, number of pages: 43 s.