Sérgio M. Marques

Uncovering Functional Distant Mutations by Ultra-High-Throughput Screening of Dehalogenases

This study uses ultrahigh-throughput screening to identify mutations in dehalogenases that modulate substrate access and binding, revealing distal functional effects on enzyme dynamics.

ProtXAI: Explainable AI Reveals Structural Determinants of Protein Dynamics

ProtXAI combines molecular dynamics and explainable AI to identify residue-level determinants of protein conformational changes across diverse systems.

Taurine Inhibits Apolipoprotein E4 Aggregation

This study shows taurine inhibits ApoE4 aggregation and reduces its pathophysiological effects, similar to tramiprosate and 3-sulfopropanoic acid.

Molecular trick to reverse SN2 mechanism in hydrolytic enzyme

This paper shows that replacing histidine with phenylalanine in haloalkane dehalogenase reverses the SN2 mechanism by remodeling the active site, enabling reversible reactions for sustainable transhalogenation.

Domino-like Effect of C112R Mutation on APOE4 Aggregation and Its Reduction by Alzheimer's Disease Drug Candidate

The paper investigates how the C112R mutation in ApoE4 causes aggregation and shows that tramiprosate reduces this aggregation.