Edina Rosta

University College London — United Kingdom

Biochemistry, Genetics and Molecular Biology · Life Sciences

42h-index12.9kcitations179works4.02yr avg
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Research Topics

Protein Structure and Dynamics(31), Spectroscopy and Quantum Chemical Studies(23), Supramolecular Chemistry and Complexes(17), Advanced Chemical Physics Studies(16), DNA and Nucleic Acid Chemistry(16)

Publications179 total

CACHE Challenge #3: Targeting the Nsp3 Macrodomain of SARS-CoV‑2
UNC Libraries·2026Open Access
CACHE Challenge #3: Targeting the Nsp3 Macrodomain of SARS-CoV-2
Journal of Chemical Information and Modeling·2026Open Access
CACHE Challenge #3: Targeting the Nsp3 Macrodomain of SARS-CoV‑2
Open MIND·2026
CACHE Challenge #3: Targeting the Nsp3 Macrodomain of SARS-CoV-2
2025Open Access
CACHE Challenge #2: Targeting the RNA Site of the SARS-CoV-2 Helicase Nsp13
Journal of Chemical Information and Modeling·2025· 8 citedOpen Access
Nature counts to three: Universal Mg-pinch motif polarizes the cleaved bond in NTP-processing enzymes
2025
Reaction Mechanism and Metal Selectivity of Human SAMHD1 Elucidated by QM/MM Calculations
ACS Catalysis·2025· 1 citedOpen Access
Quantifying Cooperativity through Binding Free Energies in Molecular Glue Degraders
Journal of Chemical Theory and Computation·2025· 4 citedOpen Access
QM/MM free energy calculations for enzyme catalytic reactions
Advances in quantum chemistry·2025
The need to implement FAIR principles in biomolecular simulations
Nature Methods·2025· 38 citedOpen Access
Reaction Mechanism and Metal Selectivity of Human SAMHD1 Elucidated by QM/MM Calculations
2025Open Access
CACHE Challenge #2: Targeting the RNA Site of the SARS-CoV-2 Helicase Nsp13
2025Open Access
CACHE Challenge #2: Targeting the RNA Site of the SARS-CoV-2 Helicase Nsp13
2025· 2 citedOpen Access
CACHE Challenge #2: Targeting the RNA Site of the SARS-CoV-2 Helicase Nsp13
2025· 1 citedOpen Access
Quantifying Cooperativity Through Binding Free Energies in Molecular Glue Degraders
2024
Classification Pipeline for Galactose Oxidase Variants Based on a Combined Transition State Molecular Dynamics and Machine Learning approach
2024Open Access
Kemeny Constant-Based Optimization of Network Clustering Using Graph Neural Networks
The Journal of Physical Chemistry B·2024· 2 citedOpen Access
Uncovering low-frequency vibrations in surface-enhanced Raman of organic molecules
Nature Communications·2024· 23 citedOpen Access
The need to implement FAIR principles in biomolecular simulations
arXiv (Cornell University)·2024· 9 citedOpen Access
Uncovering low-frequency vibrations in surface-enhanced Raman of organic molecules
arXiv (Cornell University)·2024Open Access
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Frequent Co-authors

Gerhard Hummer(10), Oren A. Scherman(9), Jeremy J. Baumberg(8), Arieh Warshel(7), István Szabó(7), Bart de Nijs(6), Tamás Földes(6), Dénes Berta(5), Rohit Chikkaraddy(4), Steven J. Barrow(4), Jack Griffiths(4), Charlie Readman(4), Guanglu Wu(4), Pablo G. Jambrina(4), H. Lee Woodcock(3), Marco Klähn(3), Walter Kölch(3), Reynier Suardíaz(3), Demelza Wright(3), Yihan Shao(2)