Farzin Sohraby
@farzinsohraby.bsky.social
Computational Structural Biologist working with Enhanced Sampling Molecular Dynamics simulation, ligand (un)binding and protein design.
Reposted by Farzin Sohraby
We also observe that the main bottleneck for ligand binding can shift between two states with different bottleneck widths, a feature which can be exploited to modulate the access of small molecules to the catalytic site of [NiFe] hydrogenases. (3/3)
June 3, 2025 at 7:18 AM
We also observe that the main bottleneck for ligand binding can shift between two states with different bottleneck widths, a feature which can be exploited to modulate the access of small molecules to the catalytic site of [NiFe] hydrogenases. (3/3)
Reposted by Farzin Sohraby
We observe path symmetry for binding and unbinding, and we propose the used of the pathway probabilities presented as a benchmark for enhanced sampling methods which investigate protein-ligand binding. (2/3)
June 3, 2025 at 7:18 AM
We observe path symmetry for binding and unbinding, and we propose the used of the pathway probabilities presented as a benchmark for enhanced sampling methods which investigate protein-ligand binding. (2/3)