Vı́ctor Guallar

Iterative computational bioprospecting of hydroxymethylfurfural oxidases combining molecular simulation and machine learning

The paper identifies improved hydroxymethylfurfural oxidases through iterative computational methods combining molecular simulation and machine learning.

Structural insights into a conserved mechanism of choline translocation through CHT

This study identifies a bacterial choline transporter with a structure and mechanism similar to the human CHT1 transporter, revealing conserved choline translocation pathways.

Site-Specific Entry Factors Define Cellular Susceptibility to SARS-CoV-2 in Human Tissues

The paper identifies tissue-specific entry factors for SARS-CoV-2 in human tissues using single-cell analysis and functional validation.

Multi-objective Engineering of Trimethylamine Monooxygenase for Improved Thermostability and Cofactor Use

This paper improves an enzyme's thermostability and cofactor compatibility through multi-objective engineering, achieving variants with better heat resistance and higher cofactor activity retention.

The broad-spectrum RumC1 bacteriocin targets a transient peptidoglycan intermediate of the nascent cell wall

This study identifies RumC1 as a broad-spectrum bacteriocin targeting a transient peptidoglycan intermediate in cell wall maturation, with distinct mechanisms from vancomycin.

A Unified Framework for TCR-pMHC Structural Model Assessment

The paper develops a framework to assess the quality of TCR-pMHC structural models without experimental references, demonstrating its effectiveness in expanding structural coverage and improving model evaluation.

Horus: Reproducible Workflow Manager for Biomolecular Modelling

Horus provides a reproducible workflow management system for biomolecular modelling with a graphical interface and Python API, supporting remote execution and molecular visualization.

Efficient Design of Affilin(R) Protein Binders for HER3

This study combines AI/physics-based computation and phage display to design high-affinity Affilin(R) proteins targeting HER3, achieving successful theranostic candidates with high affinity and stability.

Characterization of PROTACs by Ternary Complex Landscape Exploration using Monte Carlo simulations

The paper uses Monte Carlo simulations to analyze the dynamic energy landscapes of PROTAC ternary complexes, identifying stable conformations and supporting PROTAC optimization.

Efficient and accurate sequence generation with small-scale protein language models

This paper introduces a small-scale protein language model that achieves comparable performance to larger models with significantly reduced computational requirements.

Allosteric signalling paths in hemoglobin: a protein dynamics network analysis

This study maps heme-heme interactions in hemoglobin using molecular dynamics simulations to identify key residues and pathways involved in allosteric signaling.