Incorporating Prior Knowledge in the Seeds of Adaptive Sampling Molecular Dynamics Simulations of Ligand Transport in Enzymes with Buried Active Sites.
| Type | Publication |
|---|---|
| Authors | Sarkar DK, Surpeta B, Brezovsky J. |
| Year | 2024 |
| Journal | J Chem Theory Comput |
| Volume | 20(14):5807-5819 |
| Pages | 10.1021/acs.jctc.4c00452 |