Irfan Alibay

Kartograf: A Geometrically Accurate Atom Mapper for Hybrid-Topology Relative Free Energy Calculations

Kartograf: An Accurate Geometry-Based Atom Mapper for Hybrid Topology Relative Free Energy Calculations

Building a community-driven ecosystem for fast, reproducible, and reusable molecular simulation analysis using mdanalysis

Evaluating the use of absolute binding free energy in the fragment optimisation process

Atomistic mechanisms of human TRPA1 activation by electrophile irritants through molecular dynamics simulation and mutual information analysis

MDAnalysis 2.0 and beyond: fast and interoperable, community driven simulation analysis

The structure of nontypeable Haemophilus influenzae SapA in a closed conformation reveals a constricted ligand-binding cavity and a novel RNA binding motif