Wiki source code of Molecular Tools: computation of dissociation rates

Last modified by giuliadarrigo on 2023/06/26 14:11

author	version	line-number	content
		1	(% class="jumbotron" %)
		2	(((
		3	(% class="container" %)
		4	(((
		5	(((
		6	= Molecular Tools: computation of dissociation rates =
		7	)))
		8
		9	This collab contains a set of tools and tutorials for analysing and computing unbinding rates of protein-small molecule and protein-protein complexes.
		10
		11	Authors: D. Kokh, G. D'Arrigo, R. Wade
		12	)))
		13	)))
		14
		15	(% class="row" %)
		16	(((
		17	(% class="col-xs-12 col-sm-8" %)
		18	(((
		19	= What can I find here? =
		20
		21	Jupyter Lab workflows that help to set up, carry out and analyze dissociation of protein-drug and protein-protein complexes.
		22
		23
		24	(% style="text-align:center" %)
		25	[[image:workflow.png\|\|alt="tauRAMD_workflow"]]
		26
		27
		28	= Who has access? =
		29
		30	All EBRAINS users
		31
		32
		33	(% class="text-uppercase" %)Jupyter notebooks:
		34
		35	(% class="box" %)
		36	(((
		37	Computation of Protein-Ligand Dissociation rates:
		38
		39	1st_tutorial_tauRAMD_residencetime.ipynb to estimate residence time from pre-computed RAMD trajectories.
		40
		41	2nd_tutorial_tauRAMD_egress-routes.ipynb to investigate dissociation pathways from pre-computed RAMD trajectories.
		42
		43	{{jupyterlink}}
		44	https://lab.ch.ebrains.eu/hub/user-redirect/lab/tree/shared/Molecular%20Tools%3A%20computation%20of%20dissociation%20rates%20/Training_220623/Jupyter_Notebooks
		45	{{/jupyterlink}}
		46
		47	Computation of Protein-Protein Dissociation rates:
		48
		49	under development
		50
		51	{{jupyterlink}}
		52	https://lab.ch.ebrains.eu/hub/user-redirect/lab/tree/shared/Molecular%20Tools%3A%20computation%20of%20dissociation%20rates%20/Archive/PP-kinetics.ipynb
		53	{{/jupyterlink}}
		54	)))
		55
		56
		57
		58	)))
		59
		60
		61	(% class="col-xs-12 col-sm-4" %)
		62	(((
		63	{{box title="Contents"}}
		64	{{toc/}}
		65	{{/box}}
		66
		67
		68	)))
		69	)))