25 citations · 52 across the 12 of their papers we have counts for
3 papers · 1 filter
Interaction at a Distance: Xenon Migration in Mb
Haydar Taylan Turan, Eric Boittier, Markus Meuwly
The transport of ligands, such as NO or O, through internal cavities is essential for the function of globular proteins, including hemoglobin, myoglobin (Mb), neuroglobin, trun…
Uncertainty quantification for predictions of atomistic neural networks
Luis Itza Vazquez-Salazar, Eric D. Boittier, M. Meuwly
The value of uncertainty quantification on predictions for trained neural networks (NNs) on quantum chemical reference data is quantitatively explored. For this, the architecture o…
Molecular Dynamics with Conformationally Dependent, Distributed Charges
Eric D. Boittier, Mike Devereux, Markus Meuwly
Accounting for geometry-induced changes in the electronic distribution in molecular simulation is important for capturing effects such as charge flow, charge anisotropy and polariz…