All posts

2023-08

• August 17: From Juptyer to Blog

• August 17: Flux.1

2022-08

• August 1: Notes on Baysian Optmization

• August 17: Fortran is fast. Profile your code to make it faster!

All publications

2024-01

• January 1: Kernel-based Minimal Distributed Charges: A Conformationally Dependent ESP-Model for Molecular Simulations

2022-01

• January 1: Molecular Dynamics with Conformationally Dependent, Distributed Charges

2021-01

• January 1: Transfer Learning to CCSD(T): Accurate Anharmonic Frequencies from Machine Learning Models

• January 1: Impact of the Characteristics of Quantum Chemical Databases on Machine Learning Prediction of Tautomerization Energies

2020-01

• January 1: GlycoTorch Vina: Docking Designed and Tested for Glycosaminoglycans

• January 1: Assessing Molecular Docking Tools to Guide Targeted Drug Discovery of CD38 Inhibitors