Biomolecular SIMulations Research Group
Have a look at our new research article published in the European Journal of Medicinal Chemistry (IF: 6.514), an interdisciplinary collaboration with the research group of Nenad Filipovic (Univ Belgrad, …
Please check our new research article published in Molecules (IF: 4.412), a collaboration with the research groups of Prof. Nuno Vale (MEDCIDS, FMUP) and Prof. António Almeida (IMED, FFUL). In this paper, we applied molecular docking to evaluate …
Please check our new research article recently published in Catalysis Science & Technology (IF: 6.119). In this study, we have solved with atomic level detail the catalytic mechanism of IsPETase, a …
Please check our new research article recently published in ACS Catalysis (IF: 13.08). In this paper, we used QM/MM methods to unravel the catalytic mechanism of threonine aldolase with different …
Please check out our newest front cover published in the latest issue of the Asian Journal of Organic Chemistry. DOI: 10.1002/ajoc.202200050 Transformation of a Chiral Glycolic Acid to an Isoaurone: …
Please check our new research article published in RSC Molecular Systems Design and Engineering (IF: 4.94). In this paper, we have developed and optimized a multi-level in silico virtual screening …
Please check our new research article published in Molecular Systems Design & Engineering (IF: 4.94), a collaboration with Professor Lígia Rodrigues’ group (CEB, University of Minho). In this paper we …
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 …