Biomolecular SIMulations Research Group
Please check our latest paper “The Biofilms Structural Database” now available online at https://doi.org/10.1016/j.tibtech.2020.04.002 The Biofilms Structural Database Rita P. Magalhães, Tatiana F. Vieira, Henrique S. Fernandes, André Melo, Manuel Simões, …
Good news! Our collaborative review article was read enough times to be a #TopDownloadedArticle in its journal. “Analyzing PEGylation through Molecular Dynamics Simulations” https://doi.org/10.1002/slct.201800855 Thank you @ChemistrySelect Analyzing PEGylation through …
Please check out our latest review paper now available online: https://doi.org/10.1002/ijch.202000014 Modelling Enzymatic Mechanisms with QM/MM Approaches: Current Status and Future Challenges Rita P. Magalhães, Henriques S. Fernandes, and Sérgio F. …
VMD Store – a VMD Plugin to Browse, Discover, and Install VMD Extensions Henrique S: Fernandes, Sergio F. Sousa, and Nuno M.F.S.A. Cerqueira DOI: 10.1021/acs.jcim.9b00739 | Journal of Chemical Information …
Comparing AutoDock and Vina in Ligand/Decoy Discrimination for Virtual Screening Tatiana F. Vieira, and Sérgio F. Sousa DOI: 10.3390/app9214538 | Applied Sciences Abstract AutoDock and Vina are two of the …
We are proud to announce that a recent BioSIM paper published in Catalysis Science & Technology has has been selected by the journal Editors as a 2019 HOT article. The paper entitled “PLP-dependent enzymes …
PLP-dependent enzymes as important biocatalysts for the pharmaceutical, chemical and food industries: a structural and mechanistic perspective Juliana F. Rocha, André F. Pina, Sérgio F. Sousa and Nuno M. F. A. Sousa …
Formation of Unstable and very Reactive Chemical Species Catalyzed by Metalloenzymes: A Mechanistic Overview Henrique S. Fernandes, Carla S. Silva Teixeira, Sérgio F. Sousa, and Nuno M. F. S. A. …
The catalytic mechanism of the Serine Hydroxymethyltransferase – a computational ONIOM QM/MM study Henrique S. Fernandes, Maria João Ramos, and Nuno M. F. S. A. Cerqueira DOI: 10.1021/acscatal.8b02321 | ACS …
Mechanistic Studies of a Flavin Monooxygenase: Sulfur Oxidation of Dibenzothiophenes by DszC Ana C. C. Barbosa, Rui P. P. Neves, Sérgio F. Sousa, Maria J. Ramos, and Pedro A. Fernandes …