Selected contributions in molecular simulation.

Journal of the American Chemical Society

Nature Counts to Three: Universal Mg-Pinch Motif Polarizes the Cleaved Bond in NTP-Processing Enzymes

Bálint Dudás · Dénes Berta · Pablo Jambrina · Pedro J. Buigues · Reynier Suardíaz · Silvia Gómez-Coca · Wenhao Deng · Bernard R. Brooks · Beáta G. Vértessy · Edina Rosta

A cross-superfamily structural analysis identifies a conserved Mg²⁺ coordination motif flanking the scissile P–O bond; embedded DFT QM/MM calculations resolve its role in electrostatic preorganisation and reaction-induced polarisation.

Journal of Chemical Information and Modeling

Targeting the Nsp3 Macrodomain of SARS-CoV-2

CACHE consortium · including Edina Rosta

ACS Catalysis

Reaction Mechanism and Metal Selectivity of Human SAMHD1 Elucidated by QM/MM Calculations

Wen-Hao Deng · Harry Lewin · Rong-Zhen Liao · Edina Rosta

Journal of Chemical Theory and Computation

Quantifying Cooperativity through Binding Free Energies in Molecular Glue Degraders

Balint Dudas · Christina Athanasiou · Juan Carlos Mobarec · Edina Rosta

Journal of Chemical Information and Modeling

CACHE Challenge #2: Targeting the RNA Site of the SARS-CoV-2 Helicase Nsp13

CACHE consortium · including Dénes Berta, Daniel Felföldi, Sam Martino and Edina Rosta

The Journal of Physical Chemistry B

Kemeny Constant-Based Optimization of Network Clustering Using Graph Theory

Research in molecular-network analysis and state-space reduction

The Journal of Physical Chemistry Letters

Direct Calculation of Electron Transfer Rates with the Binless Dynamic Histogram Analysis Method

Zsuzsanna Koczor-Benda · Teodora Mateeva · Edina Rosta

Journal of the American Chemical Society

Mechanism-Based Redesign of GAP to Activate Oncogenic Ras

Dénes Berta · Sascha Gehrke · Kinga Nyíri · Beáta G. Vértessy · Edina Rosta

Nature Communications

Strong Structuring Arising from Weak Cooperative O–H···π and C–H···O Hydrogen Bonding in Benzene–Methanol Solution

Camilla Di Mino and collaborators · including Edina Rosta