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Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation
Descriptor:	Heat shock protein HSP 90-alpha, SULFATE ION, ~{N}-[(4-chlorophenyl)methyl]-~{N}-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{H}-indazole-5-carboxamide
Authors:	Musil, D, Lehmann, M, Buchstaller, H.-P.
Deposit date:	2017-11-11
Release date:	2018-05-30
Last modified:	2024-05-08
Method:	X-RAY DIFFRACTION (2 Å)
Cite:	Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations. J Chem Theory Comput, 14, 2018

Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation
Descriptor:	Heat shock protein HSP 90-alpha, [2-azanyl-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
Authors:	Musil, D, Lehmann, M, Eggenweiler, H.-M.
Deposit date:	2017-09-17
Release date:	2018-05-30
Last modified:	2024-05-08
Method:	X-RAY DIFFRACTION (2.2 Å)
Cite:	Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations. J Chem Theory Comput, 14, 2018

Estimation of Protein-Ligand Unbinding Kinetics Using Non-Equilibrium Targeted Molecular Dynamics Simulations
Descriptor:	4-[2-(2-chlorophenyl)pyrazol-3-yl]benzene-1,3-diol, Heat shock protein HSP 90-alpha
Authors:	Musil, D, Lehmann, M, Eggenweiler, H.-M.
Deposit date:	2017-12-20
Release date:	2019-01-30
Last modified:	2024-05-08
Method:	X-RAY DIFFRACTION (2.49 Å)
Cite:	Estimation of Protein-Ligand Unbinding Kinetics Using Non-Equilibrium Targeted Molecular Dynamics Simulations Arxiv, 2019