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 ====== MCM supplemental data ====== ====== MCM supplemental data ======
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 +**Note:** For most recent publications, supplemental data is made available in the publication and on [[https://zenodo.org/Zenodo]] at the link given in the respective paper. Some of our MD trajectories are available in [[https://irb-dev.mddbr.eu/#/browse?search=wade|MDDB – Molecular Dynamics Data Bank]] where they can be visualized and analyzed in a webbrowser.  On this webpage, we list only additional supplemental data. 
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 **Supplemental data published before 2011** can be found in [[https://projects.h-its.org/mcm/data/|our archive]].  **Supplemental data published before 2011** can be found in [[https://projects.h-its.org/mcm/data/|our archive]]. 
    
-In addition,  our [[http://www.ubiquitin-resource.org/|Ubiquitin and Ubiquitin-like Protein Web Resource]] has data from "Determinants of Functionality in the Ubiquitin Conjugating Enzyme Family", Winn PJ, Religa TL, Battey JND, Banerjee A, Wade RC, Structure (2004) 12(9):1563-74. +In addition,  our [[http://www.ubiquitin-resource.org/|Ubiquitin and Ubiquitin-like Protein Web Resource]] has data from [[https://doi.org/10.1016/j.str.2004.06.017|"Determinants of Functionality in the Ubiquitin Conjugating Enzyme Family"]], Winn PJ, Religa TL, Battey JND, Banerjee A, Wade RC, Structure (2004) 12(9):1563-74. 
  
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 **Supplemental data relating to papers published in or after 2011** can be found below:  **Supplemental data relating to papers published in or after 2011** can be found below: 
  
-In addition,  [[https://kbbox.h-its.org/toolbox/|KBbox]] contains sets of data on protein-drug binding kinetics and information on computational methods for studying the kinetics of molecular binding, including tutorials.   "KBbox: A Toolbox of Computational Methods for Studying the Kinetics of Molecular Binding" Bruce NJ, Ganotra GK, Richter S, Wade RC, J. Chem. Inf. Model. (2019) 59, 3630-3634.+In addition,  [[https://kbbox.h-its.org/toolbox/|KBbox]] contains sets of data on protein-drug binding kinetics and information on computational methods for studying the kinetics of molecular binding, including tutorials.   [[https://doi.org/10.1021/acs.jcim.9b00485|"KBbox: A Toolbox of Computational Methods for Studying the Kinetics of Molecular Binding"]], Bruce NJ, Ganotra GK, Richter S, Wade RC, J. Chem. Inf. Model. (2019) 59, 3630-3634.
  
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-  *  A workflow for exploring ligand dissociation from a macromolecule.| Daria B Kokh , Bernd Doser , Stefan Richter , Fabian Ormersbach , Xingyi Cheng , Rebecca C Wade (2020), J.Chem.Phys., 153(12), 125102, DOI: 10.1063/5.0019088 | {{ :projects:jcp20-ar-clmd2020-02381.pdf |Accepted manuscript}} +  *  [[https://doi.org/10.1063/5.0019088 | A workflow for exploring ligand dissociation from a macromolecule]], Daria B Kokh, Bernd Doser, Stefan Richter, Fabian Ormersbach, Xingyi Cheng, Rebecca C Wade (2020), J.Chem.Phys., 153(12), 125102, DOI: 10.1063/5.0019088 | {{ :projects:jcp20-ar-clmd2020-02381.pdf |Accepted manuscript}} 
  
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-  *  Structure-kinetic relationship reveals the mechanism of selectivity of FAK inhibitors over PYK2.| Berger B, Amaral M, Kokh DB, Nunes-Alves A, Musil D, Heinrich T, Schröder M, Neil R, Wang J, Navratilova I, Bomke J, Elkins JM, Müller S, Frech M, Wade RC, Knapp S (2021), Cell Chem. Biol., in press, DOI: 10.1016/j.chembiol.2021.01.003 | [[http://dx.doi.org/10.2139/ssrn.3656604 |Submitted manuscript]] | {{ :projects:fak-pyk_ccb_manuscript.pdf |Accepted manuscript}} +  *  [[https://doi.org/10.2139/ssrn.3656604 | Structure-kinetic relationship reveals the mechanism of selectivity of FAK inhibitors over PYK2]], Berger B, Amaral M, Kokh DB, Nunes-Alves A, Musil D, Heinrich T, Schröder M, Neil R, Wang J, Navratilova I, Bomke J, Elkins JM, Müller S, Frech M, Wade RC, Knapp S (2021), Cell Chem. Biol., S2451945621000039, DOI: 10.1016/j.chembiol.2021.01.003 | [[http://dx.doi.org/10.2139/ssrn.3656604 |Submitted manuscript]] 
  
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 +  * [[https://pubs.acs.org/doi/10.1021/acs.jpcb.1c00902| Simulation of the Positive Inotropic Peptide S100A1ct in Aqueous Environment by Gaussian Accelerated Molecular Dynamics ]]; M. Glaser, N. J. Bruce, S. B. Han, R. C. Wade, J Phys Chem B. 2021 May 13;125(18):4654-4666 (https://pubs.acs.org/doi/10.1021/acs.jpcb.1c00902) Script used can be found [[https://github.com/HITS-MCM/reweight_residue_secstruct|here]]
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