Incorporating prior knowledge to seeds of adaptive sampling molecular dynamics simulations of ligand transport in enzymes with buried active sites
D. K. Sarkar, B. Surpeta, J. Brezovsky
The paper integrates prior knowledge into initial seeds for adaptive sampling simulations to better model ligand transport in enzymes with buried active sites, improving consistency and predictive accuracy.
bioRxiv · Sep 21, 2023 · PreprintBiophysics