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Kernel-based Minimal Distributed Charges: A Conformationally Dependent ESP-Model for Molecular Simulations
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Eric Boittier, Kai Toepfer, Mike Devereux, Markus Meuwly
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Molecular Dynamics with Conformationally Dependent, Distributed Charges
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Eric Boittier, Mike Devereux, Markus Meuwly
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Impact of the Characteristics of Quantum Chemical Databases on Machine Learning Prediction of Tautomerization Energies
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Luis Itza Vazquez-Salazar, Eric Boittier, Oliver Unke, Markus Meuwly
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Transfer Learning to CCSD(T): Accurate Anharmonic Frequencies from Machine Learning Models
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Silvan Kaeser, Eric Boittier, Meenu Upadhyay, Marky Meuwly
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Assessing Molecular Docking Tools to Guide Targeted Drug Discovery of CD38 Inhibitors
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Eric Boittier, Yat Yin Tang, McKenna E Buckley, Zachariah P Schuurs, Derek J Richard, Neha S Gandhi
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GlycoTorch Vina: Docking Designed and Tested for Glycosaminoglycans
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Eric Boittier, Jed M Burns, Neha S Gandhi, Vito Ferro
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