José Antonio Márquez

AXIS: A Lab-in-the-Loop Machine Learning approach for generalized detection of macromolecular crystals.

AXIS automates crystal detection in macromolecular crystallography using AI and Lab-In-The-Loop learning, achieving expert-level performance and enabling high-throughput applications.

It is Not Always Crystal Clear: In-Pocket Analysis for Understanding Binding Site Microenvironment Properties

The paper introduces In-Pocket, a computational method that validates and improves the chemical accuracy of protein-ligand binding interfaces using quantum mechanics and experimental data.

EnsembleFlex: Protein Structure Ensemble Analysis Made Easy

EnsembleFlex provides a tool for dual-scale flexibility analysis of protein structure ensembles, combining experimental and predictive methods for backbone and side-chain dynamics.

Unveiling the dimer/monomer propensities of Smad MH1-DNA complexes

This paper investigates the dimer/monomer propensities of Smad MH1-DNA complexes using structural biology methods, revealing that loop1 sequence determines dimerization and influencing Smad complex composition and DNA motif recognition.