Derek P Metcalf

Publication Activity (10 Years)

Years Active: 2020-2024
Publications (10 Years): 14

Top Topics

Machine Learning

Crystal Structure

Molecular Dynamics

Top Venues

Journal of chemical information and modeling

The Journal of chemical physics

Chemical science

This page only lists publications with an associated author ORCID identifier.

Publications

Derek P Metcalf, Zachary L Glick, Andrea Bortolato, Andy Jiang, Daniel L Cheney, C David Sherrill
Directional Δ G Neural Network (DrΔ G -Net): A Modular Neural Network Approach to Binding Free Energy Prediction. Journal of chemical information and modeling 64 (6) (2024)
Derek P Metcalf, Zachary L Glick, Andrea Bortolato, Andy Jiang, Daniel L Cheney, C David Sherrill
Directional Δ G Neural Network (DrΔ G -Net): A Modular Neural Network Approach to Binding Free Energy Prediction. Journal of chemical information and modeling (2024)
Zachary L Glick, Derek P Metcalf, Caroline S Glick, Steven A Spronk, Alexios Koutsoukas, Daniel L Cheney, C David Sherrill
A physics-aware neural network for protein-ligand interactions with quantum chemical accuracy. Chemical science 15 (33) (2024)
Derek P Metcalf, Zachary L Glick, Andrea Bortolato, Andy Jiang, Daniel L Cheney, C David Sherrill
Directional Δ G Neural Network (DrΔ G -Net): A Modular Neural Network Approach to Binding Free Energy Prediction. Journal of chemical information and modeling 64 (6) (2024)
Derek P Metcalf, Zachary L Glick, Andrea Bortolato, Andy Jiang, Daniel L Cheney, C David Sherrill
Directional Δ G Neural Network (DrΔ G -Net): A Modular Neural Network Approach to Binding Free Energy Prediction. Journal of chemical information and modeling 64 (6) (2024)
Zachary L Glick, Derek P Metcalf, Caroline S Glick, Steven A Spronk, Alexios Koutsoukas, Daniel L Cheney, C David Sherrill
A physics-aware neural network for protein-ligand interactions with quantum chemical accuracy. Chemical science 15 (33) (2024)
Derek P Metcalf, Zachary L Glick, Andrea Bortolato, Andy Jiang, Daniel L Cheney, C David Sherrill
Directional Δ G Neural Network (DrΔ G -Net): A Modular Neural Network Approach to Binding Free Energy Prediction. Journal of chemical information and modeling 64 (6) (2024)
Derek P Metcalf, Zachary L Glick, Andrea Bortolato, Andy Jiang, Daniel L Cheney, C David Sherrill
Directional Δ G Neural Network (DrΔ G -Net): A Modular Neural Network Approach to Binding Free Energy Prediction. Journal of chemical information and modeling 64 (6) (2024)
Caroline S Glick, Derek P Metcalf, Zachary L Glick, Carlos H Borca, C David Sherrill
Benchmarking two-body contributions to crystal lattice energies and a range-dependent assessment of approximate methods. The Journal of chemical physics 158 (5) (2023)
Carlos H Borca, Zachary L Glick, Derek P Metcalf, Lori A Burns, C David Sherrill
Benchmark coupled-cluster lattice energy of crystalline benzene and assessment of multi-level approximations in the many-body expansion. The Journal of chemical physics 158 (23) (2023)
Derek P Metcalf, Andrew Smith, Zachary L Glick, C David Sherrill
Range-dependence of two-body intermolecular interactions and their energy components in molecular crystals. The Journal of chemical physics 157 (8) (2022)
Derek P Metcalf, Alexios Koutsoukas, Steven A Spronk, Brian L Claus, Deborah A Loughney, Stephen R Johnson, Daniel L Cheney, C David Sherrill
Approaches for machine learning intermolecular interaction energies and application to energy components from symmetry adapted perturbation theory. The Journal of chemical physics 152 (7) (2020)
Zachary L Glick, Derek P Metcalf, Alexios Koutsoukas, Steven A Spronk, Daniel L Cheney, C David Sherrill
AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials. The Journal of chemical physics 153 (4) (2020)
Derek P Metcalf, Andy Jiang, Steven A Spronk, Daniel L Cheney, C David Sherrill
Electron-Passing Neural Networks for Atomic Charge Prediction in Systems with Arbitrary Molecular Charge. Journal of chemical information and modeling 61 (1) (2020)