A quantum chemical interaction energy dataset for accurately modeling protein-ligand interactions von Spronk, Steven A., Glick, Zachary L., Metcalf, Derek P., Sherrill, C. David, Cheney, Daniel L.

Volltext

AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials von Glick, Zachary L., Metcalf, Derek P., Koutsoukas, Alexios, Spronk, Steven A., Cheney, Daniel L., Sherrill, C. David

Volltext

Electron-Passing Neural Networks for Atomic Charge Prediction in Systems with Arbitrary Molecular Charge von Metcalf, Derek P, Jiang, Andy, Spronk, Steven A, Cheney, Daniel L, Sherrill, C. David

Volltext

Directional ΔG Neural Network (DrΔG‑Net): A Modular Neural Network Approach to Binding Free Energy Prediction von Metcalf, Derek P., Glick, Zachary L., Bortolato, Andrea, Jiang, Andy, Cheney, Daniel L., Sherrill, C. David

Volltext

Range-dependence of two-body intermolecular interactions and their energy components in molecular crystals von Metcalf, Derek P., Smith, Andrew, Glick, Zachary L., Sherrill, C. David

Volltext

Benchmark coupled-cluster lattice energy of crystalline benzene and assessment of multi-level approximations in the many-body expansion von Borca, Carlos H., Glick, Zachary L., Metcalf, Derek P., Burns, Lori A., Sherrill, C. David

Volltext

Benchmarking two-body contributions to crystal lattice energies and a range-dependent assessment of approximate methods von Sargent, Caroline T., Metcalf, Derek P., Glick, Zachary L., Borca, Carlos H., Sherrill, C. David

Volltext

A physics-aware neural network for protein-ligand interactions with quantum chemical accuracy von Glick, Zachary L, Metcalf, Derek P, Glick, Caroline S, Spronk, Steven A, Koutsoukas, Alexios, Cheney, Daniel L, Sherrill, C. David

Volltext

Approaches for machine learning intermolecular interaction energies and application to energy components from symmetry adapted perturbation theory von Metcalf, Derek P., Koutsoukas, Alexios, Spronk, Steven A., Claus, Brian L., Loughney, Deborah A., Johnson, Stephen R., Cheney, Daniel L., Sherrill, C. David

Volltext

Annular-to-Apical “Emory Angle” to Ensure Coaxial Mitral Implantation of the SAPIEN 3 Valve von Greenbaum, Adam B., Lisko, John C., Gleason, Patrick T., Kamioka, Norihiko, Metcalf, Derek P., Greenbaum, Max A., Paone, Gaetano, Grubb, Kendra J., Lederman, Robert J., Babaliaros, Vasilis C.

Volltext