"Physics - Biological Physics"

Harder, better, faster, stronger: large-scale QM and QM/MM for predictive modeling in enzymes and proteins

Computational prediction of enzyme mechanism and protein function requires accurate physics-based models and suitable sampling. We …

Vyshnavi Vennelakanti, Azadeh Nazemi, Rimsha Mehmood, Adam H. Steeves, Heather J. Kulik

Harder, better, faster, stronger: large-scale QM and QM/MM for predictive modeling in enzymes and proteins