Addressing a Trapped High-Energy Water: Design and Synthesis of Highly Potent 9H-pyrimido[4,5-b]indole-based GSK-3β inhibitors.
Authors/Creators
- 1. Institute of Pharmaceutical Sciences, Department of Medicinal and Pharmaceutical Chemistry, Eberhard Karls University Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany
- 2. Institute of Pharmaceutical Sciences, Department of Medicinal and Pharmaceutical Chemistry, Eberhard Karls University Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany; School of Pharmacy, Faculty of Health Sciences, University of Eastern Finland
- 3. Institute of Pharmaceutical Sciences, Department of Medicinal and Pharmaceutical Chemistry, Eberhard Karls University Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany; Department of Pharmaceutical/Medicinal Chemistry II, Institute of Pharmacy, University of Regensburg, Universitätsstraße 31, 93053 Regensburg, Germany
Description
Raw concatenated trajectories of the molecular dynamics simulations related to publication:
Addressing a Trapped High-Energy Water: Design and Synthesis of Highly Potent 9H-pyrimido[4,5-b]indole-based GSK-3β inhibitors.
Compounds (S)-5c and (S)-15 trajectories are provided in a single concatenated Desmond trajectory file
(Both: 1 µs + 1 µs + 1 µs + 1 µs + 1 µs + 1 µs + 1 µs + 1 µs + 1 µs + 1 µs = 10 µs in total)
(S)-5c = Files named: M_CL_all-out.cms; M_CL_all_trj/
(S)-15 = Files named: M_CC_all-out.cms; M_CC_all_trj/
Files
Restricted
The record is publicly accessible, but files are restricted to users with access.
Request access
If you would like to request access to these files, please fill out the form below.
You need to satisfy these conditions in order for this request to be accepted:
Reviewer access only, will be released for open access upon publication.
You are currently not logged in. Do you have an account? Log in here