Cations in motion: QM/MM studies of the dynamic and electrostatic roles of H+ and Mg2+ ions in enzyme reactions
Dénes Berta, Pedro J. Buigues, Magd Badaoui, Edina Rosta
Topics & Concepts
ChemistryEnzyme catalysisIonCatalysisCurse of dimensionalityComputational chemistryEnzymeChemical physicsNanotechnologyMaterials scienceComputer scienceBiochemistryOrganic chemistryMachine learningProtein Structure and DynamicsEnzyme Structure and FunctionMass Spectrometry Techniques and Applications