Sérgio Manuel Marques, PhD.
Researcher III, Loschmidt Laboratories
E‑mail: | |
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Web: | https://smarques.weebly.com/ |
Total number of publications: 30
2021
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Computational enzyme design for metabolic engineering
Year: 2021, type: Conference abstract
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Computational Enzyme Stabilization Can Affect Folding Energy Landscapes and Lead to Catalytically Enhanced Domain-Swapped Dimers
ACS Catalysis, year: 2021, volume: 11, edition: 21, DOI
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Screening of Natural Compounds as P-Glycoprotein Inhibitors against Multidrug Resistance
BIOMEDICINES, year: 2021, volume: 9, edition: 4, DOI
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Screening of world approved drugs against highly dynamical spike glycoprotein of SARS-CoV-2 using CaverDock and machine learning
Computational and Structural Biotechnology Journal, year: 2021, volume: 19, edition: May, DOI
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Substrate Anchoring and Flexibility Reduction in CYP153A(M.aq) Leads to Highly Improved Efficiency toward Octanoic Acid
ACS Catalysis, year: 2021, volume: 11, edition: 5, DOI
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Web-based tools for computational enzyme design
Current Opinion in Structural Biology, year: 2021, volume: 69, edition: August 2021, DOI
2020
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CaverDock: A Novel Method for the Fast Analysis of Ligand Transport
IEEE/ACM Transactions on Computational Biology and Bioinformatics, year: 2020, volume: 17, edition: 5, DOI
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Decoding the intricate network of molecular interactions of a hyperstable engineered biocatalyst
Chemical Science, year: 2020, volume: 11, edition: 41, DOI
2019
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Analysis of Long Molecular Dynamics Simulations Using Interactive Focus+Context Visualization
Computer Graphics Forum, year: 2019, volume: 38, edition: 3, DOI
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CaverDock: a molecular docking-based tool to analyse ligand transport through protein tunnels and channels
Bioinformatics, year: 2019, volume: 35, edition: 23, DOI