Sérgio Manuel Marques, PhD.

2020

• 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

• Evolutionary Analysis As a Powerful Complement to Energy Calculations for Protein Stabilization

  BEERENS Koen MAZURENKO Stanislav KUNKA Antonín MARQUES Sérgio Manuel HANSEN N. MUSIL Miloš CHALOUPKOVÁ Radka WATERMAN Jitka BREZOVSKÝ Jan BEDNÁŘ David PROKOP Zbyněk DAMBORSKÝ Jiří

  Article in Periodical

  ACS Catalysis, year: 2018, volume: 8, edition: 10, DOI

• Impact of the access tunnel engineering on catalysis is strictly ligand-specific

  KAUSHIK Shubhangi MARQUES Sérgio Manuel KHIRSARIYA Prashant Kumar PARUCH Kamil LIBICHOVÁ Lenka BREZOVSKÝ Jan PROKOP Zbyněk CHALOUPKOVÁ Radka DAMBORSKÝ Jiří

  Article in Periodical

  the FEBS Journal, year: 2018, volume: 285/2018, edition: 8, DOI

2017

• Catalytic Cycle of Haloalkane Dehalogenases Toward Unnatural Substrates Explored by Computational Modeling

  MARQUES Sérgio Manuel DUNAJOVÁ Zuzana PROKOP Zbyněk CHALOUPKOVÁ Radka BREZOVSKÝ Jan DAMBORSKÝ Jiří

  Article in Periodical

  JOURNAL OF CHEMICAL INFORMATION AND MODELING, year: 2017, volume: 57, edition: 8, DOI

• CaverDock 1.0

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

  Year: 2017