Biomolecular SIMulations Research Group
Please check our latest collaborative paper published in Bioorganic Chemistry, entitled “Benzo[a]phenoxazinium chlorides: Synthesis, antifungal activity, in silico studies and evaluation as fluorescent probes” Benzo[a]phenoxazinium chlorides: Synthesis, antifungal activity, in silico studies …
Please check our latest collaborative paper published in ACS Catalysis on the determinants for the catalytic power of enzymes. This study, resulting from a collaboration with the Faculty of Sciences …
Please check our latest collaborative paper published in the Journal of Cellular Biochemistry with the title “Alkaline phosphatase dual‐binding sites for collagen dictate cell migration and microvessel assembly in vitro” …
Please check our latest collaborative paper published in ACS Catalysis on the Catalytic Mechanism of the DszB enzyme, a promising enzyme for the biodesulfurization of crude oil, solved by QM/MM …
Please check our latest collaborative paper published in ACS Catalysis on the Catalytic Mechanism of Human Aldehyde Oxidase, solved by QM/MM methods, resulting from a collaboration with the Universidade Nova …
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 …