Publications

Eric Boittier, Kai Toepfer, Mike Devereux, Markus Meuwly (2024). Kernel-based Minimal Distributed Charges: A Conformationally Dependent ESP-Model for Molecular Simulations. J. Chem. Theory Comput..

Eric Boittier, Mike Devereux, Markus Meuwly (2022). Molecular Dynamics with Conformationally Dependent, Distributed Charges. J. Chem. Theory Comput..

Silvan Kaeser, Eric Boittier, Meenu Upadhyay, Marky Meuwly (2021). Transfer Learning to CCSD(T): Accurate Anharmonic Frequencies from Machine Learning Models. J. Chem. Theory Comput.

Luis Itza Vazquez-Salazar, Eric Boittier, Oliver Unke, Markus Meuwly (2021). Impact of the Characteristics of Quantum Chemical Databases on Machine Learning Prediction of Tautomerization Energies. J. Chem. Theory Comput.

Eric Boittier, Jed M Burns, Neha S Gandhi, Vito Ferro (2020). GlycoTorch Vina: Docking Designed and Tested for Glycosaminoglycans. J. Chem. Inf. Model.

Eric Boittier, Yat Yin Tang, McKenna E Buckley, Zachariah P Schuurs, Derek J Richard, Neha S Gandhi (2020). Assessing Molecular Docking Tools to Guide Targeted Drug Discovery of CD38 Inhibitors. Int. J. Mol. Sci..