The Workshop on Theoretical Bioinorganic Chemistry (WTBC) is back for its third edition this year! Our goal remains the same: to bring together experimental chemists and theorists for a lively exchange of ideas, showcasing the invaluable insights theory can offer to the bioinorganic community.

Past workshops have drawn inquisitive crowds eager to hear from renowned Brazilian theoretical chemists and physicists, shedding light on aspects often overlooked by experimentalists. With each edition, we’ve witnessed the birth of new collaborations and the sharing of invaluable expertise.

We’re thrilled to announce the participation of two esteemed Brazilian researchers, Professor Paula Homem de Melo (UFABC) and Professor Káthia Honório (USP), at this year’s event. Whether you’re a seasoned computational chemist or simply curious about the field, the WTBC welcomes you – and it’s free to attend!

“Computational chemistry and the discovery of drug candidates in the era of artificial intelligence.”

Abstract: In recent years, we have experienced a revolution in the area of computing, that is, the use of artificial intelligence (AI) in almost all of our daily tasks. In the area of drug discovery and design it is no different. Therefore, in this lecture, current aspects and some challenges within the area of computational medicinal chemistry will be presented, in particular the use of artificial intelligence in the discovery/design of drug candidates. Furthermore, some case studies related to projects developed in the research group will be presented.

 “Elucidating pMMO Mechanisms: Computational Strategies for Bioinorganic Challenges.”

Abstract: The particulate methane monooxygenase (pMMO) enzyme, a membrane-bound protein found in methanotrophic bacteria, stands at the forefront of methane to methanol conversion under mild conditions. As the most prevalent natural catalyst for methane oxidation, pMMO offers a promising blueprint for designing novel bioinspired catalysts for selective functionalization of alkanes. Despite its pivotal role, the intricate details of pMMO’s mechanism and active site chemistry remain elusive, primarily due to historical challenges in obtaining precise structural information. This lecture delves into our research group’s computational strategies applied aiming to contribute to the comprehension of pMMO’s reactivity. We highlight the methodological framework guiding our computational approach and showcase significant results illuminating critical aspects of pMMO’s enzymatic function.

 “Organometallic compounds do not use Jacob’s Ladder.”

Abstract: Perdew and coworkers, in the early 2000s, proposed a hierarchy for DFT functionals, called the Jacob’s Ladder, in analogy to the biblical staircase. In fact, for many properties, the accuracy follows the proposed sequence LSDA < GGA < meta-GGA < hybrid-GGA < double-hybrid-GGA. However, we will show some case studies, particularly for organometallic compounds, where some electronic properties are better described by hybrid functionals and other properties by pure GGA functionals. Since our group is interested in developing new dyes for photodynamic therapy and solar cells, choosing the functional is fundamental in predicting photophysics and photochemistry mechanisms.

Mark your calendars for September 12, 2024, the afternoon preceding the official kick-off of the XXI BMIC/X BMRE. We look forward to seeing you there!

Questions about the workshop? Feel free to reach out to us at 2024wtbc@gmail.com.