@article{UBHD-68210126,
  author={Amaral, Marta and Kokh, Daria B. and Wade, Rebecca C.},
  title={Protein conformational flexibility modulates kinetics and thermodynamics of drug binding},
  year={2017},
  pages={14 S.},
  language={eng},
  issn={2041-1723},
  volume={8(2017) Artikel-Nummer 2276},
  number={14 Seiten},
  note={Gesehen am 16.01.2018},
  journal={Nature Communications},
  doi={10.1038/s41467-017-02258-w},
}
@article{UBHD-68685103,
  author={Berger, Benedict-Tilman and Amaral, Marta and Kokh, Daria B. and Nunes-Alves, Ariane and Musil, Djordje and Heinrich, Timo and Schr{\"o}der, Martin and Neil, Rebecca and Wang, Jing and Navratilova, Iva and Bomke, Joerg and Elkins, Jonathan M. and M{\"u}ller, Susanne and Frech, Matthias and Wade, Rebecca C. and Knapp, Stefan},
  title={Structure-kinetic relationship reveals the mechanism of selectivity of FAK inhibitors over PYK2},
  year={2021},
  pages={686-698.e1-e7},
  language={eng},
  issn={2451-9448},
  volume={28},
  number={5 vom: Mai},
  note={Gesehen am 25.05.2021},
  journal={Cell chemical biology},
  doi={10.1016/j.chembiol.2021.01.003},
}
@article{UBHD-68807921,
  author={Bianciotto, Marc and Gkeka, Paraskevi and Kokh, Daria B. and Wade, Rebecca C. and Minoux, Hervé},
  title={Contact map fingerprints of protein-ligand unbinding trajectories reveal mechanisms determining residence times computed from scaled molecular dynamics},
  year={2021},
  pages={6522-6535},
  language={eng},
  issn={1549-9626},
  volume={17},
  number={10},
  note={Gesehen am 04.12.2021},
  journal={Journal of chemical theory and computation},
  doi={10.1021/acs.jctc.1c00453},
}
@article{UBHD-68286143,
  author={Kokh, Daria B. and Wade, Rebecca C.},
  title={Estimation of drug-target residence times by t-random acceleration molecular dynamics simulations},
  year={2018},
  pages={3859-3869},
  language={eng},
  issn={1549-9626},
  volume={14},
  number={7},
  note={Published online 16 May 2018 ; Gesehen am 17.0ß7.2018},
  journal={Journal of chemical theory and computation},
  doi={10.1021/acs.jctc.8b00230},
}
@article{UBHD-68803995,
  author={Kokh, Daria B. and Wade, Rebecca C.},
  title={G protein-coupled receptor-ligand dissociation rates and mechanisms from τRAMD simulations},
  year={2021},
  pages={6610-6623},
  language={eng},
  issn={1549-9626},
  volume={17},
  number={10 vom: Okt.},
  note={Gesehen am 22.11.2021},
  journal={Journal of chemical theory and computation},
  doi={10.1021/acs.jctc.1c00641},
}
@article{UBHD-68407410,
  author={Kokh, Daria B. and Kaufmann, Tom and Kister, Bastian and Wade, Rebecca C.},
  title={Machine learning analysis of [tau]RAMD trajectories to decipher molecular determinants of drug-target residence times},
  year={2019},
  pages={17 S.},
  language={eng},
  issn={2296-889X},
  volume={6(2019) Artikel-Nummer 36},
  number={17 Seiten},
  note={Gesehen am 11.07.2019 ; Im Titel ist "tau" als griechischer Buchstabe dargestellt},
  journal={Frontiers in molecular biosciences},
  doi={10.3389/fmolb.2019.00036},
  url={https://doi.org/10.3389/fmolb.2019.00036},
  library={UB},
}
@article{UBHD-68573917,
  author={Kokh, Daria B. and Czodrowski, Paul and Rippmann, Friedrich and Wade, Rebecca C.},
  title={Perturbation approaches for exploring protein binding site flexibility to predict transient binding pockets},
  year={2016},
  pages={4100-4113},
  language={eng},
  issn={1549-9626},
  volume={12},
  number={8},
  note={Gesehen am 06.05.2020},
  journal={Journal of chemical theory and computation},
  doi={10.1021/acs.jctc.6b00101},
}
@article{UBHD-68716220,
  author={Kokh, Daria B. and Richter, Stefan and Henrich, Stefan and Czodrowski, Paul and Rippmann, Friedrich and Wade, Rebecca C.},
  title={TRAPP},
  subtitle={a tool for analysis of Transient binding Pockets in Proteins},
  year={2013},
  pages={1235-1252},
  language={eng},
  issn={1549-960X},
  volume={53},
  number={5},
  note={Gesehen am 25.03.2021},
  journal={Journal of chemical information and modeling},
  doi={10.1021/ci4000294},
}
@article{UBHD-68657812,
  author={Kokh, Daria B. and Doser, Bernd and Richter, Stefan and Ormersbach, Fabian and Cheng, Xingyi and Wade, Rebecca C.},
  title={A workflow for exploring ligand dissociation from a macromolecule},
  subtitle={efficient random acceleration molecular dynamics simulation and interaction fingerprint analysis of ligand trajectories},
  year={2020},
  language={eng},
  issn={1089-7690},
  volume={153(2020},
  note={Gesehen am 05.11.2020},
  journal={The journal of chemical physics},
  doi={10.1063/5.0019088},
}
@article{UBHD-68585198,
  author={Martinez, Michael and Bruce, Neil J. and Romanowska, Julia and Kokh, Daria B. and {\"O}zboyacı, Musa and Yu, Xiaofeng and {\"O}zt{\"u}rk, Mehmet Ali and Richter, Stefan and Wade, Rebecca C.},
  title={SDA 7},
  subtitle={a modular and parallel implementation of the simulation of diffusional association software},
  year={2015},
  pages={1631-1645},
  language={eng},
  issn={1096-987X},
  volume={36},
  number={21},
  note={Gesehen am 08.06.2020},
  journal={Journal of computational chemistry},
  doi={10.1002/jcc.23971},
}
@article{UBHD-68665429,
  author={Nunes-Alves, Ariane and Kokh, Daria B. and Wade, Rebecca C.},
  title={Recent progress in molecular simulation methods for drug binding kinetics},
  year={2020},
  pages={126-133},
  language={eng},
  volume={64},
  note={Gesehen am 25.11.2020},
  journal={Current opinion in structural biology},
  doi={10.1016/j.sbi.2020.06.022},
}
@article{UBHD-68649628,
  author={{\"O}zboyacı, Musa and Kokh, Daria B. and Corni, Stefano and Wade, Rebecca C.},
  title={Modeling and simulation of protein-surface interactions},
  subtitle={achievements and challenges},
  year={2016},
  pages={45 S.},
  language={eng},
  issn={1469-8994},
  volume={49(2016) Artikel-Nummer e4},
  number={45 Seiten},
  note={Gesehen am 16.10.2020},
  journal={Quarterly reviews of biophysics},
  doi={10.1017/S0033583515000256},
}
@article{UBHD-68682743,
  author={{\"O}zboyacı, Musa and Kokh, Daria B. and Wade, Rebecca C.},
  title={Three steps to gold},
  subtitle={mechanism of protein adsorption revealed by Brownian and molecular dynamics simulations},
  year={2016},
  pages={10191-10200},
  language={eng},
  issn={1463-9084},
  volume={18},
  number={15},
  note={Gesehen am 22.01.2021},
  journal={Physical chemistry, chemical physics},
  doi={10.1039/C6CP00201C},
}
@article{UBHD-68763889,
  author={Reinhardt, Martin and Bruce, Neil J. and Kokh, Daria B. and Wade, Rebecca C.},
  title={Brownian dynamics simulations of proteins in the presence of surfaces},
  subtitle={Long-Range Electrostatics and Mean-Field Hydrodynamics},
  year={2021},
  pages={3510-3524},
  language={eng},
  issn={1549-9626},
  volume={17},
  number={6},
  note={Published online 30 March 2021 ; Published in issue 8 June 2021 ; Gesehen am 27.07.2021},
  journal={Journal of chemical theory and computation},
  doi={10.1021/acs.jctc.0c01312},
}
@article{UBHD-68613076,
  author={Romanowska, Julia and Kokh, Daria B. and Wade, Rebecca C.},
  title={When the label matters},
  subtitle={adsorption of labeled and unlabeled proteins on charged surfaces},
  year={2015},
  pages={7508-7513},
  language={eng},
  issn={1530-6992},
  volume={15},
  number={11},
  note={Gesehen am 02.07.2020},
  journal={Nano letters},
  doi={10.1021/acs.nanolett.5b03168},
}
@article{UBHD-68244223,
  author={Schuetz, Doris A. and Kokh, Daria B. and Sadiq, Kashif and Wade, Rebecca C.},
  title={Kinetics for drug discovery},
  subtitle={an industry-driven effort to target drug residence time},
  year={2017},
  pages={896-911},
  language={eng},
  issn={1878-5832},
  volume={22},
  number={6},
  note={Gesehen am 18.04.2018},
  journal={Drug discovery today},
  doi={10.1016/j.drudis.2017.02.002},
}
@article{UBHD-68576244,
  author={Stank, Antonia and Kokh, Daria B. and Fuller, Jonathan C. and Wade, Rebecca C.},
  title={Protein binding pocket dynamics},
  year={2016},
  pages={809-815},
  language={eng},
  issn={1520-4898},
  volume={49},
  number={5},
  note={Gesehen am 13.05.2020},
  journal={Accounts of chemical research},
  doi={10.1021/acs.accounts.5b00516},
}
@article{UBHD-68673890,
  author={Yuan, Jui-Hung and Han, Sungho Bosco and Richter, Stefan and Wade, Rebecca C. and Kokh, Daria B.},
  title={Druggability assessment in TRAPP using machine learning approaches},
  year={2020},
  pages={1685-1699},
  language={eng},
  issn={1549-960X},
  volume={60},
  number={3},
  note={Gesehen am 16.12.2020},
  journal={Journal of chemical information and modeling},
  doi={10.1021/acs.jcim.9b01185},
}