53 citations · 66 across the 3 of their papers we have counts for
3 papers
physics.chem-ph2015
Predicting binding free energies in solution
Jan H. Jensen
Recent predictions of absolute binding free energies of host-guest complexes in aqueous solution using electronic structure theory have been encouraging for some systems, while oth…
physics.chem-ph2014★ 13 cited
In silico prediction of mutant HIV-1 proteases cleaving a target sequence
Jan H. Jensen, Martin Willemoës, Jakob R. Winther +1
HIV-1 protease represents an appealing system for directed enzyme re-design, since it has various different endogenous targets, a relatively simple structure and it is well studied…
cs.CE2012★ 53 cited
FragIt: A Tool to Prepare Input Files for Fragment Based Quantum Chemical Calculations
Casper Steinmann, Mikael W. Ibsen, Anne S. Hansen +1
Near linear scaling fragment based quantum chemical calculations are becoming increasingly popular for treating large systems with high accuracy and is an active field of research.…