Kokh, Daria B. Dr.Universität HeidelbergHeidelberg
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Co-Autoren (Uni Heidelberg)
Co-Autoren (extern)
- Knapp, Stefan (1)
- Gkeka, Paraskevi (1)
- Henrich, Stefan (1)
- Martinez, Michael (1)
- Rippmann, Friedrich (1)
- Czodrowski, Paul (1)
- Fuller, Jonathan C. (1)
- Bruce, Neil J. (1)
- Nunes-Alves, Ariane (1)
- Corni, Stefano (1)
- Romanowska, Julia (1)
- Doser, Bernd (1)
- Cheng, Xingyi (1)
- Berger, Benedict-Tilman (1)
- Nunes-Alves, Ariane (1)
- Neil, Rebecca (1)
- Navratilova, Iva (1)
- Musil, Djordje (1)
- Müller, Susanne (1)
- Elkins, Jonathan M. (1)
- Bomke, Joerg (1)
- Ormersbach, Fabian (1)
- Czodrowski, Paul (1)
- Bianciotto, Marc (1)
- Minoux, Hervé (1)
Neueste Publikationen in heiBIB 
(ingesamt sind 18 Publikationen erfasst)
- Bianciotto, Marc: Contact map fingerprints of protein-ligand unbinding trajectories reveal mechanisms determining residence times computed from scaled molecular dynamics / Marc Bianciotto, Paraskevi Gkeka, Daria B. Kokh, Rebecca C. Wade, and Hervé Minoux, September 8, 2021. - 14 S.
In: Journal of chemical theory and computation, ISSN 1549-9626. 17(2021), 10, Seite 6522-6535
DOI: 10.1021/acs.jctc.1c00453
- Kokh, Daria B.: G protein-coupled receptor-ligand dissociation rates and mechanisms from τRAMD simulations / Daria B. Kokh and Rebecca C. Wade, September 8, 2021. - 14 S.
In: Journal of chemical theory and computation, ISSN 1549-9626. 17(2021), 10 vom: Okt., Seite 6610-6623
DOI: 10.1021/acs.jctc.1c00641
- Reinhardt, Martin: Brownian dynamics simulations of proteins in the presence of surfaces : Long-Range Electrostatics and Mean-Field Hydrodynamics / Martin Reinhardt, Neil J. Bruce, Daria B. Kokh, and Rebecca C. Wade, 8 June 2021. - 15 S.
In: Journal of chemical theory and computation, ISSN 1549-9626. 17(2021), 6, Seite 3510-3524
DOI: 10.1021/acs.jctc.0c01312
- Berger, Benedict-Tilman: Structure-kinetic relationship reveals the mechanism of selectivity of FAK inhibitors over PYK2 / Benedict-Tilman Berger, Marta Amaral, Daria B. Kokh, Ariane Nunes-Alves, Djordje Musil, Timo Heinric… , January 25, 2021. - 20 S.
In: Cell chemical biology, ISSN 2451-9456. 28(2021), 5 vom: Mai, Seite 686-698.e1-e7
DOI: 10.1016/j.chembiol.2021.01.003
- Yuan, Jui-Hung: Druggability assessment in TRAPP using machine learning approaches / Jui-Hung Yuan, Sungho Bosco Han, Stefan Richter, Rebecca C. Wade and Daria B. Kokh, 27 February 2020. - 15 S.
In: Journal of chemical information and modeling, ISSN 1549-960X. 60(2020), 3, Seite 1685-1699
DOI: 10.1021/acs.jcim.9b01185
- Nunes-Alves, Ariane: Recent progress in molecular simulation methods for drug binding kinetics / Ariane Nunes-Alves, Daria B Kokh and Rebecca C Wade, 6 August 2020. - 8 S.
In: Current opinion in structural biology. 64(2020), Seite 126-133
DOI: 10.1016/j.sbi.2020.06.022
- Kokh, Daria B.: A workflow for exploring ligand dissociation from a macromolecule : efficient random acceleration molecular dynamics simulation and interaction fingerprint analysis of ligand trajectories / Daria B. Kokh, Bernd Doser, Stefan Richter, Fabian Ormersbach, Xingyi Cheng, and Rebecca C. Wade, 25 September 2020
In: The journal of chemical physics, ISSN 1089-7690. 153(2020,12) Artikel-Nummer 125102, 15 Seiten
DOI: 10.1063/5.0019088
- Kokh, Daria B.: Machine learning analysis of [tau]RAMD trajectories to decipher molecular determinants of drug-target residence times / Daria B. Kokh, Tom Kaufmann, Bastian Kister, Rebecca C. Wade, 24 May 2019. - 17 S.
In: Frontiers in molecular biosciences, ISSN 2296-889X. 6(2019) Artikel-Nummer 36, 17 Seiten
DOI: 10.3389/fmolb.2019.00036
- Kokh, Daria B.: Estimation of drug-target residence times by t-random acceleration molecular dynamics simulations / Daria B. Kokh, Marta Amaral, Joerg Bomke, Ulrich Grädler, Djordje Musil, Hans-Peter Buchstaller, Mat… , 16 May 2018. - 11 S.
In: Journal of chemical theory and computation, ISSN 1549-9626. 14(2018), 7, Seite 3859-3869
DOI: 10.1021/acs.jctc.8b00230
- Schuetz, Doris A.: Kinetics for drug discovery : an industry-driven effort to target drug residence time / Doris A. Schuetz, Wilhelmus Egbertus Arnout de Witte, Yin Cheong Wong, Bernhard Knasmueller, Lars Ri… , 2017, Apr 13. - 16 S.
In: Drug discovery today, ISSN 1878-5832. 22(2017), 6, Seite 896-911
DOI: 10.1016/j.drudis.2017.02.002
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