Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation

Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation Descriptor: 4-[5-[2-aminocarbonyl-3,6-bis(azanyl)-5-cyano-thieno[2,3-b]pyridin-4-yl]-2-methoxy-phenoxy]butanoic acid, Heat shock protein HSP 90-alpha, SULFATE ION Authors: Musil, D, Lehmann, M, Eggenweiler, H.-M. Deposit date: 2017-11-22 Release date: 2018-05-30 Last modified: 2024-05-08 Method: X-RAY DIFFRACTION (2.09 Å) Cite: Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations. J Chem Theory Comput, 14, 2018