Sérgio F. Sousa presented Keynote at PYCheM Meeting
Sérgio F. Sousa presented an invited keynote at the 8th Young Chemists Meeting (Pychem) which took place at UTAD between 17 and 19th May 2023. In this talk, with the …
Biomolecular SIMulations Research Group
Theoretical and Computational Chemistry is an exciting, contemporary and broad field. Rooted in chemistry, it straddles the vibrant interfaces between chemistry, physics and biology, and encompasses any application of mathematical and computational techniques to problems and systems of chemical, biological and related interests.
Over the past decade, computational and theoretical chemistry has undergone a revolution triggered by the advent of inexpensive, high-speed desktop computers that can be linked together into powerful parallel clusters. At the same time, computational chemists have also made substantial advances in algorithms and numerical methods that can harness the power of these clusters to simulate molecular behavior and chemical processes.
Our research team bridges the gap between theory and experiment applying and developing state-of-the-art computational tools focusing on Enzymatic Catalysis and Drug Discovery. For that we combine QM/MM Methods, Quantum Mechanics, Molecular Dynamics, Docking, Virtual Screening, and Free Energy Perturbation methods, always in close linking with experiment. In addition several software applications have also been developed and made available to the scientific community.
sergiofsousamed.up.pt
Sergio F. Sousa is a Computational (Bio)chemist specialized in Computational Enzymatic Catalysis (QM/MM), Docking, Virtual Screening…
nunoscerqueiramed.up.pt
Nuno Sousa Cerqueira is a Computational Chemist specialized in enzymatic catalysis using QM, QM/QM…
Pedro J. Silva is an Associate Professor at Universidade Fernando Pessoa, where he lectures Biochemistry and Organic Chemistry. He has published 30 papers in ISI-indexed journals…
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Henrique S. Fernandes holds a PhD in Chemistry, in the speciality of Theoretical Chemistry and Molecular Modelling, from the Faculty …
Juliana F. Rocha is a PhD student of the Biomedicine PhD program (FMUP)
Tatiana F. Vieira is a PhD student of the Biomedicine PhD program (FMUP)
Susana Fernandes is a PhD Student
of the Doctoral Program in Chemical and Biological Engineering (Univ Porto)
Gabriel Oliveira is a PhD Student of the Biotech Health PhD program (ICBAS)
Andreia Veloso is a PhD student of the Chemical and Biological Science PhD Program of UTAD
Rodrigo Andrade is a MSc Student in Medicinal Chemistry (Univ Minho)
Isabelly Annunciato is a Brazilian biologist and MSc student at the Institute of Biosciences, Paulista State University, Brazil.
Renato Soares is a MSc Student in Bioinformatics and Computational Biology (FCUP).
Sérgio F. Sousa presented an invited keynote at the 8th Young Chemists Meeting (Pychem) which took place at UTAD between 17 and 19th May 2023. In this talk, with the …
Have a look at our recent collaborative research paper published in Journal of Computer-Aided Molecular Design (IF 4.179), a collaboration with João Carneiro (CIIMAR), Manuel Simões (LEPABE, FEUP) and Diogo …
Have a look at another recent collaborative research paper published in Pharmaceuticals (IF 5.215), in a collaboration with the research group of Prof Marcos Toyama (UNESP, Brazil). The First Anti-Snakebite and Hepatoprotective Characterization of a …