Intrinsic Binding Parameters: A Path to Understanding Molecular Recognition and Enhancing Computer-Aided Drug Design
Ernestas Urniežius
Improving a computational model to study the Cytochrome c Oxidase proton pumping mechanism using Quantum Mechanics and Constant pH Molecular Dynamics
Inês D. S. Pires
A microfluidics platform for the high-throughput study of Pseudomonas aeruginosa biofilm formation under antibiotic stress
Fizza Naz
Molecular Dynamics Simulations Coupled to Experimentally Determined Helical Content for Interpretation of Circular Dichroism Data
Leonie Chatzimagas
Investigating the fuzzy interaction between the tau-R2 repeat and tubulin C-terminal tails with and without phosphorylations
Sacquin-Mora Sophie
Structure-Guided Investigation of Natural Compounds as Inhibitors of SARS-CoV-2 Main Protease (Mpro)
Umesh Yadava
Mechanism of gate opening and cargo uptake/release in STARD lipid transfer proteins from molecular simulations
Nathalie Reuter
Photopharmacology in Action: Molecular Dynamics of a Photoswitchable Kinase Inhibitor
Thilo Duve
Insight into ligand interaction of Wuchereria bancrofti GST: empirical and theoretical perspective
Blessing Oyiogu
Constant pH Simulations Reveal Real Charge of Serum Proteins
Irene Carbajo De La Guerra