Sérgio Manuel Marques, PhD.

2021

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

  RANGEL PAMPLONA PIZARRO PINTO José Gaspar VÁVRA Ondřej MARQUES Sérgio Manuel FILIPOVIČ Jiří BEDNÁŘ David DAMBORSKÝ Jiří

  Article in Periodical

  Computational and Structural Biotechnology Journal, year: 2021, volume: 19, edition: May, DOI

• Substrate Anchoring and Flexibility Reduction in CYP153A(M.aq) Leads to Highly Improved Efficiency toward Octanoic Acid

  RAPP Lea R. MARQUES Sérgio Manuel ZUKIC Erna ROWLINSON Benjamin SHARMA Mahima GROGAN Gideon DAMBORSKÝ Jiří HAUER Bernhard

  Article in Periodical

  ACS Catalysis, year: 2021, volume: 11, edition: 5, DOI

• Web-based tools for computational enzyme design

  MARQUES Sérgio Manuel PLANAS IGLESIAS Joan DAMBORSKÝ Jiří

  Article in Periodical

  Current Opinion in Structural Biology, year: 2021, volume: 69, edition: August 2021, DOI

2020

• CaverDock: A Novel Method for the Fast Analysis of Ligand Transport

  FILIPOVIČ Jiří VÁVRA Ondřej PLHÁK Jan BEDNÁŘ David MARQUES Sérgio Manuel BREZOVSKÝ Jan MATYSKA Luděk DAMBORSKÝ Jiří

  Article in Periodical

  IEEE/ACM Transactions on Computational Biology and Bioinformatics, year: 2020, volume: 17, edition: 5, DOI

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

  MARKOVÁ Klára CHMELOVÁ Klaudia MARQUES Sérgio Manuel CARPENTIER Philippe BEDNÁŘ David DAMBORSKÝ Jiří MAREK Martin

  Article in Periodical

  Chemical Science, year: 2020, volume: 11, edition: 41, DOI

2019

• Analysis of Long Molecular Dynamics Simulations Using Interactive Focus+Context Visualization

  BYŠKA Jan TRAUTNER Thomas MARQUES Sérgio Manuel DAMBORSKÝ Jiří KOZLÍKOVÁ Barbora WALDNER Manuela

  Article in Periodical

  Computer Graphics Forum, year: 2019, volume: 38, edition: 3, DOI

• CaverDock: a molecular docking-based tool to analyse ligand transport through protein tunnels and channels

  VÁVRA Ondřej FILIPOVIČ Jiří PLHÁK Jan BEDNÁŘ David MARQUES Sérgio Manuel BREZOVSKÝ Jan ŠTOURAČ Jan MATYSKA Luděk DAMBORSKÝ Jiří

  Article in Periodical

  Bioinformatics, year: 2019, volume: 35, edition: 23, DOI

• Computational Study of Protein-Ligand Unbinding for Enzyme Engineering

  MARQUES Sérgio Manuel BEDNÁŘ David DAMBORSKÝ Jiří

  Article in Periodical

  FRONTIERS IN CHEMISTRY, year: 2019, volume: 6, edition: JAN 2019, DOI

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

  CERNY J. BOZIKOVA P. BALIK A. MARQUES Sérgio Manuel VYKLICKY L.

  Article in Periodical

  Biomolecules, year: 2019, volume: 9, edition: 10, DOI

2018

• CAVER Analyst 2.0: Analysis and Visualization of Channels and Tunnels in Protein Structures and Molecular Dynamics Trajectories

  JURČÍK Adam BEDNÁŘ David BYŠKA Jan MARQUES Sérgio Manuel FURMANOVÁ Katarína DANIEL Lukáš KOKKONEN Piia Pauliina BREZOVSKÝ Jan STRNAD Ondřej ŠTOURAČ Jan PAVELKA Antonín MANAK Martin DAMBORSKÝ Jiří KOZLÍKOVÁ Barbora

  Article in Periodical

  Bioinformatics, year: 2018, volume: 34, edition: 20, DOI