Article-Journal

Identification of Calcium-Binding Sites in the Nucleotide Binding Domain of the Plasma Membrane H+-ATPase From Saccharomyces cerevisiae

Identification of possible calcium binding sites in the N-domain of the H+-ATPase From Saccharomyces cerevisiae

Jun 26, 2026

Accurate Free Energies for Complex Condensed-Phase Reactions Using an Artificial Neural Network Corrected DFTB/MM Methodology

Development of an artificial neural network corrected DFTB/MM methodology for accurate calculation of free energies in complex condensed-phase reactions.

Feb 8, 2022

Electrostatic interactions contribute to the control of intramolecular thiol–disulfide isomerization in a protein

Investigation of structural factors and electrostatic interactions that influence thiol–disulfide exchange reactions in proteins using QM/MM simulations.

Jan 1, 2021