Dataset (III) related to publication: Decisive Role of Water and Protein Dynamics in Residence Time of p38a MAP Kinase Inhibitors
Date
2021-03-02Author(s)
Unique identifier
10.5281/zenodo.4561797Metadata
Show full item recordResearch data
Citation
Pantsar, Tatu,Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmaceutical Sciences, Eberhard Karls University Tübingen, Tübingen, Germany; School of Pharmacy, University of Eastern Finland, Kuopio, Finland. Laufer, Stefan,Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmaceutical Sciences, Eberhard Karls University Tübingen, Tübingen, Germany. , Dataset (III) related to publication: Decisive Role of Water and Protein Dynamics in Residence Time of p38a MAP Kinase Inhibitors, 2021, 10.5281/zenodo.4561797.Abstract
MD simulation data of2 related to the publication Pantsar et al.:Decisive Role of Water and Protein Dynamics in Residence Time of p38a MAP Kinase Inhibitors. Individual .zip files contain raw-desmond trajectories (-out.cms files and trj-files). All datasets related to this publication: https://doi.org/10.5281/zenodo.4568113(compound1; dataset: I) https://doi.org/10.5281/zenodo.4572444(compound1; dataset: II) https://doi.org/10.5281/zenodo.4561797(compound2; dataset: III) https://doi.org/10.5281/zenodo.4563896(compound2; dataset: IV) https://doi.org/10.5281/zenodo.5563359(SB203580; dataset: V) https://doi.org/10.5281/zenodo.5563655(SB203580; dataset: VI) https://doi.org/10.5281/zenodo.5564118(compound1simulated in compound2metastable state2-S3; dataset: VII) https://doi.org/10.5281/zenodo.5564208(compound1simulated in compound2metastable state2-S3; dataset: VIII) https://doi.org/10.5281/zenodo.5564586(well-tempered metadynamics simulations of compounds1and2; dataset: IX) https://doi.org/10.5281/zenodo.5570882(well-tempered metadynamics simulations of compounds1and2; dataset: X) https://doi.org/10.5281/zenodo.5571352(well-tempered metadynamics simulations of compounds1and2; dataset: XI) The datasets include original Desmond raw-trajectories (datasets I–VIII), PDB-coordinates for the energy minimized metastable state derived structures (datasets II, IV and VI) and raw-trajectories of the well-tempered metadynamics simulations (dataset IX–XI).