Biomolecular SIMulations Research Group
Many congratulations to Jorge Cunha for successfully defending his MSc thesis in Biophysics and Bionanosystems (Univ Minho) entitled “Computational Development of New Biocatalysts for Plastic Degradation through QM/MM Methods” (February 9th 2022), developed at BioSIM under the supervision of Sérgio …
We are excited to bring to your attention our recent research article published in ACS Catalysis (IF 13.08). In this paper we used molecular dynamics, quantum mechanics and continuum electrostatic methods to …
Please check out our newest amazing front cover in the latest issue of ChemBioChem: DOI: 10.1002/cbic.202200024 Publication The Catalytic Mechanism of Pdx2 Glutaminase Driven by a Cys-His-Glu Triad: A Computational Study …
Please check our recent publication in Chemical Biology and Drug Design (IF 2.817), a collaboration with Professor Kiattawee Choowongkomon’s lab at Kasetsart University, Bangkok, Thailand. Identification of tripeptides against tyrosine kinase …
Please check our recent publication in Antibiotics (IF 4.639), a collaboration with Professor Manuel Simões (LEPABE/FEUP) on drug repurposing targeting Pseudomonas aeruginosa. Drug repurposing targeting Pseudomonas aeruginosa MvfR using Docking, Virtual Screening, Molecular Dynamics, and …
Please check our recent publication in the Asian Journal of Organic Chemistry (IF 3.319), a collaboration with Professor Anthony Burke (Univ Évora) on the application of quantum mechanisms to understand the stereoselectivity of the …