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List of works by Daria B Kokh

A workflow for exploring ligand dissociation from a macromolecule: Efficient random acceleration molecular dynamics simulation and interaction fingerprint analysis of ligand trajectories

scientific article published on 01 September 2020

Brownian Dynamics Simulations of Proteins in the Presence of Surfaces: Long-Range Electrostatics and Mean-Field Hydrodynamics

scientific article published on 30 March 2021

Contact Map Fingerprints of Protein–Ligand Unbinding Trajectories Reveal Mechanisms Determining Residence Times Computed from Scaled Molecular Dynamics

scientific article published on 08 September 2021

Druggability Assessment in TRAPP Using Machine Learning Approaches

scientific article published on 11 March 2020

Estimation of Drug-Target Residence Times by τ-Random Acceleration Molecular Dynamics Simulations

scientific article published on 04 June 2018

G Protein-Coupled Receptor–Ligand Dissociation Rates and Mechanisms from τRAMD Simulations

scientific article published on 08 September 2021

Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.

scientific article published on 22 December 2017

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