Zobrazeno 1 - 10
of 67
pro vyhledávání: '"Paulo C. T. Souza"'
Autor:
Alessio Bartocci, Andrea Grazzi, Nour Awad, Pierre-Jean Corringer, Paulo C. T. Souza, Marco Cecchini
Publikováno v:
Nature Communications, Vol 15, Iss 1, Pp 1-13 (2024)
Abstract Glycine receptors (GlyR) are regulated by small-molecule binding at several allosteric sites. Cannabinoids like tetrahydrocannabinol (THC) and N-arachidonyl-ethanol-amide (AEA) potentiate the GlyR response but their mechanism of action is no
Externí odkaz:
https://doaj.org/article/3492e1ba27474929b6f41370311d6fe3
Autor:
Eleonora Diamanti, Paulo C. T. Souza, Inda Setyawati, Spyridon Bousis, Leticia Monjas, Lotteke J.Y.M. Swier, Atanaz Shams, Aleksei Tsarenko, Weronika K. Stanek, Manuel Jäger, Siewert J. Marrink, Dirk J. Slotboom, Anna K. H. Hirsch
Publikováno v:
Communications Biology, Vol 6, Iss 1, Pp 1-8 (2023)
Abstract The energy-coupling factor (ECF) transporters are a family of transmembrane proteins involved in the uptake of vitamins in a wide range of bacteria. Inhibition of the activity of these proteins could reduce the viability of pathogens that de
Externí odkaz:
https://doaj.org/article/cb7fa63baaae402daad67c5aaefc6bbd
Autor:
Chancievan Thangaratnarajah, Mark Nijland, Luís Borges-Araújo, Aike Jeucken, Jan Rheinberger, Siewert J. Marrink, Paulo C. T. Souza, Cristina Paulino, Dirk J. Slotboom
Publikováno v:
Nature Communications, Vol 14, Iss 1, Pp 1-14 (2023)
Abstract Energy-coupling factor (ECF)-type transporters mediate the uptake of micronutrients in many bacteria. They consist of a substrate-translocating subunit (S-component) and an ATP-hydrolysing motor (ECF module) Previous data indicate that the S
Externí odkaz:
https://doaj.org/article/a86a02f4371e40bf9108dd6718f5be87
Autor:
Eleonora Diamanti, Paulo C. T. Souza, Inda Setyawati, Spyridon Bousis, Leticia Monjas, Lotteke J.Y.M. Swier, Atanaz Shams, Aleksei Tsarenko, Weronika K. Stanek, Manuel Jäger, Siewert J. Marrink, Dirk J. Slotboom, Anna K. H. Hirsch
Publikováno v:
Communications Biology, Vol 7, Iss 1, Pp 1-1 (2024)
Externí odkaz:
https://doaj.org/article/a48c550ad9f746d9bae5648d35e2e359
Autor:
Fabian Grünewald, Riccardo Alessandri, Peter C. Kroon, Luca Monticelli, Paulo C. T. Souza, Siewert J. Marrink
Publikováno v:
Nature Communications, Vol 13, Iss 1, Pp 1-12 (2022)
To facilitate the rational design of (nano)-materials and biomacromolecules by MD simulations, the authors present the polyply suite, featuring a graph matching algorithm and a random walk protocol for generating multi-scale polymeric topologies and
Externí odkaz:
https://doaj.org/article/2f66b81bff3e43829c65a5e4b1612a5b
Autor:
Paulo C. T. Souza, Sebastian Thallmair, Paolo Conflitti, Carlos Ramírez-Palacios, Riccardo Alessandri, Stefano Raniolo, Vittorio Limongelli, Siewert J. Marrink
Publikováno v:
Nature Communications, Vol 11, Iss 1, Pp 1-11 (2020)
Computer-aided design of protein-ligand binding is important for the development of novel drugs. Here authors present an approach to use the recently re-parametrized coarse-grained Martini model to perform unbiased millisecond sampling of protein-lig
Externí odkaz:
https://doaj.org/article/6fb80fd1c6c248a096931d38d50177ec
Autor:
Ignacio Faustino, Haleh Abdizadeh, Paulo C. T. Souza, Aike Jeucken, Weronika K. Stanek, Albert Guskov, Dirk J. Slotboom, Siewert J. Marrink
Publikováno v:
Nature Communications, Vol 11, Iss 1, Pp 1-9 (2020)
Energy coupling factor (ECF) transporters are responsible for the uptake of micronutrients and consist of an integral membrane unit, the S-component, which confers substrate specificity. Here, authors present multi-scale molecular dynamics simulation
Externí odkaz:
https://doaj.org/article/8db3b4bf1fbd48c08e8894be97681363
Autor:
Lisbeth R. Kjølbye, Gilberto P. Pereira, Alessio Bartocci, Martina Pannuzzo, Simone Albani, Alessandro Marchetto, Brian Jiménez-García, Juliette Martin, Giulia Rossetti, Marco Cecchini, Sangwook Wu, Luca Monticelli, Paulo C. T. Souza
Publikováno v:
QRB Discovery, Vol 3 (2022)
Coarse-grained (CG) modelling with the Martini force field has come of age. By combining a variety of bead types and sizes with a new mapping approach, the newest version of the model is able to accurately simulate large biomolecular complexes at mil
Externí odkaz:
https://doaj.org/article/7aa32db6405a4bcaa6e367b8f437930f
Publikováno v:
Frontiers in Molecular Biosciences, Vol 8 (2021)
Molecular docking is central to rational drug design. Current docking techniques suffer, however, from limitations in protein flexibility and solvation models and by the use of simplified scoring functions. All-atom molecular dynamics simulations, on
Externí odkaz:
https://doaj.org/article/5b9155acf11d4349b20f4ee4c8056b76
Autor:
Paulo C. T. Souza, Larissa C. Textor, Denise C. Melo, Alessandro S. Nascimento, Munir S. Skaf, Igor Polikarpov
Publikováno v:
Scientific Reports, Vol 7, Iss 1, Pp 1-11 (2017)
Abstract The natural ligand 17β-estradiol (E2) is so far believed to induce a unique agonist-bound active conformation in the ligand binding domain (LBD) of the estrogen receptors (ERs). Both subtypes, ERα and ERβ, are transcriptionally activated
Externí odkaz:
https://doaj.org/article/7658c3e0f2b849b89a16ce660fd83156