2 papers
physics.chem-ph2025
ILVES: Accurate and efficient bond length and angle constraints in molecular dynamics
Lorién López-Villellas, Carl Christian Kjelgaard Mikkelsen, Juan José Galano-Frutos +7
All-atom, force field-based molecular dynamics simulations are essential tools in computational chemistry, enabling the prediction and analysis of biomolecular systems with atomic-…
q-bio.BM2024
Pore-level Quantitative Structure-Activity Relationship (QSAR) for Water Permeation Rate in Aquaporins
Juan José Galano-Frutos, Luca Bergamasco, Paolo Vigo +5
Aquaporins (AQPs) and aquaglyceroporins (AQGPs) play a crucial role in regulating water transport and solute selectivity across biological membranes. Besides their biological relev…