Daria B Kokh (D B Kokh)

Loop profile ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 11

Top Topics

Respiratory Syndrome Coronavirus

Molecular Dynamics

Machine Learning

Top Venues

Journal of chemical theory and computation

Journal of chemical information and modeling

Nanoscale advances

ACS pharmacology & translational science

This page only lists publications with an associated author ORCID identifier.

Publications

Giulia D'Arrigo, Daria B Kokh, Ariane Nunes Alves, Rebecca C Wade
Computational screening of the effects of mutations on protein-protein off-rates and dissociation mechanisms by τRAMD. Communications biology 7 (1) (2024)
Lucas Gasparello Viviani, Daria B Kokh, Rebecca C Wade, Antonia Tavares do Amaral
Molecular Dynamics Simulations of the Human Ecto-5'-Nucleotidase (h-ecto-5'-NT, CD73): Insights into Protein Flexibility and Binding Site Dynamics. Journal of chemical information and modeling (2023)
Alejandro Toral-Lopez, Daria B Kokh, Enrique G Marin, Rebecca C Wade, Andrés Godoy
Graphene BioFET sensors for SARS-CoV-2 detection: a multiscale simulation approach. Nanoscale advances 4 (14) (2022)
Marc Bianciotto, Paraskevi Gkeka, Daria B Kokh, Rebecca C Wade, Hervé Minoux
Contact Map Fingerprints of Protein-Ligand Unbinding Trajectories Reveal Mechanisms Determining Residence Times Computed from Scaled Molecular Dynamics. Journal of chemical theory and computation 17 (10) (2021)
Daria B Kokh, Bernd Doser, Stefan Richter, Fabian Ormersbach, Xingyi Cheng, Rebecca C Wade
A workflow for exploring ligand dissociation from a macromolecule: Efficient random acceleration molecular dynamics simulation and interaction fingerprint analysis of ligand trajectories. The Journal of chemical physics 153 (12) (2021)
Daria B Kokh, Rebecca C Wade
G Protein-Coupled Receptor-Ligand Dissociation Rates and Mechanisms from τRAMD Simulations. Journal of chemical theory and computation 17 (10) (2021)
Martin Reinhardt, Neil J Bruce, Daria B Kokh, Rebecca C Wade
Brownian Dynamics Simulations of Proteins in the Presence of Surfaces: Long-Range Electrostatics and Mean-Field Hydrodynamics. Journal of chemical theory and computation 17 (6) (2021)
Jonas Goßen, Simone Albani, Anton Hanke, Benjamin P Joseph, Cathrine Bergh, Maria Kuzikov, Elisa Costanzi, Candida Manelfi, Paola Storici, Philip Gribbon, Andrea R Beccari, Carmine Talarico, Francesca Spyrakis, Erik Lindahl, Andrea Zaliani, Paolo Carloni, Rebecca C Wade, Francesco Musiani, Daria B Kokh, Sybille Krauß
A Blueprint for High Affinity SARS-CoV-2 Mpro Inhibitors from Activity-Based Compound Library Screening Guided by Analysis of Protein Dynamics. ACS pharmacology & translational science 4 (3) (2021)
Jui-Hung Yuan, Sungho Bosco Han, Stefan Richter, Rebecca C Wade, Daria B Kokh
Druggability Assessment in TRAPP Using Machine Learning Approaches. Journal of chemical information and modeling 60 (3) (2020)
Daria B Kokh, Marta Amaral, Joerg Bomke, Ulrich Grädler, Djordje Musil, Hans-Peter Buchstaller, Matthias K Dreyer, Matthias Frech, Maryse Lowinski, Francois Vallee, Marc Bianciotto, Alexey Rak, Rebecca C Wade
Estimation of Drug-Target Residence Times by τ-Random Acceleration Molecular Dynamics Simulations. Journal of chemical theory and computation 14 (7) (2018)
Marta Amaral, Daria B Kokh, J Bomke, A Wegener, H P Buchstaller, H M Eggenweiler, Pedro M Matias, C Sirrenberg, Rebecca C Wade, M Frech
Protein conformational flexibility modulates kinetics and thermodynamics of drug binding. Nature communications 8 (1) (2017)