Edina Rosta
Gower Street
Gower, WLS, United Kingdom
Gower, WLS, United Kingdom
Last Updated: 09/26/2026
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Found 76 publications
Correction to "Structural Dynamics and Catalytic Mechanism of ATP13A2 (PARK9) from Simulations".
Journal: The journal of physical chemistry. B
Published: July 13, 2026
CACHE Challenge #3: Targeting the Nsp3 Macrodomain of SARS-CoV-2.
Journal: Journal of chemical information and modeling
Published: January 21, 2026
CACHE Challenge #2: Targeting the RNA Site of the SARS-CoV-2 Helicase Nsp13.
Journal: Journal of chemical information and modeling
Published: June 20, 2025
Quantifying Cooperativity through Binding Free Energies in Molecular Glue Degraders.
Journal: Journal of chemical theory and computation
Published: May 06, 2025
The need to implement FAIR principles in biomolecular simulations.
Journal: Nature methods
Published: April 02, 2025
Reaction Mechanism and Metal Selectivity of Human SAMHD1 Elucidated by QM/MM Calculations.
Journal: ACS catalysis
Published: March 13, 2025
Kemeny Constant-Based Optimization of Network Clustering Using Graph Neural Networks.
Journal: The journal of physical chemistry. B
Published: August 15, 2024
Direct Calculation of Electron Transfer Rates with the Binless Dynamic Histogram Analysis Method.
Journal: The journal of physical chemistry letters
Published: October 30, 2023
Investigating the Unbinding of Muscarinic Antagonists from the Muscarinic 3 Receptor.
Journal: Journal of chemical theory and computation
Published: July 17, 2023
Uncovering low-frequency vibrations in surface-enhanced Raman of organic molecules.
Journal: Nature communications
Published: March 29, 2023
SERS Sensing of Dopamine with Fe(III)-Sensitized Nanogaps in Recleanable AuNP Monolayer Films.
Journal: Small (Weinheim an der Bergstrasse, Germany)
Published: March 24, 2023
Variational kinetic clustering of complex networks.
Journal: The Journal of chemical physics
Published: March 15, 2023
Last Updated: 09/26/2026