24 citations · 24 across the 2 of their papers we have counts for
2 papers
physics.chem-ph2021
Harder, better, faster, stronger: large-scale QM and QM/MM for predictive modeling in enzymes and proteins
Vyshnavi Vennelakanti, Azadeh Nazemi, Rimsha Mehmood +2
Computational prediction of enzyme mechanism and protein function requires accurate physics-based models and suitable sampling. We discuss recent advances in large-scale quantum me…
physics.chem-ph2011★ 24 cited
Reduced Dimension DVR Study of cis-trans Isomerization in the S_1 State of C_2H_2
Joshua H. Baraban, Annelise R. Beck, Adam H. Steeves +2
Isomerization between the cis and trans conformers of the S1 state of acetylene is studied using a reduced dimension DVR calculation. Existing DVR techniques are combined with a hi…