Heather J. Kulik

Enerzyme: An Efficient Reactive Neural Network Potential Training Framework for Enzyme Cluster Models with Application to Methyltransferases

Abstract Quantum mechanical (QM) cluster models provide an effective framework for mechanistic studies of enzymatic reactions but QM calculations remain computationally demanding. Neural network potentials (NNPs) offer a promising route to reduce their cost, but enzymes introduce...

BOS-TMC Data Set:DFT Properties of 159k ExperimentallyCharacterized Transition Metal Complexes Spanning Multiple Chargeand Spin States

Abstract We present the Boston Open-Shell Transition Metal Complex (BOS-TMC) data set, a set of density functional theory (DFT) properties for 159k experimentally characterized mononuclear transition metal complexes (TMCs) in multiple spin states with a range of formal charges de...