Metcalf DP - Search Results

1

A quantum chemical interaction energy dataset for accurately modeling protein-ligand interactions.

Spronk SA, Glick ZL, Metcalf DP, Sherrill CD, Cheney DL. Spronk SA, et al. Among authors: metcalf dp. Sci Data. 2023 Sep 12;10(1):619. doi: 10.1038/s41597-023-02443-1. Sci Data. 2023. PMID: 37699937 Free PMC article.

2

Approaches for machine learning intermolecular interaction energies and application to energy components from symmetry adapted perturbation theory.

Metcalf DP, Koutsoukas A, Spronk SA, Claus BL, Loughney DA, Johnson SR, Cheney DL, Sherrill CD. Metcalf DP, et al. J Chem Phys. 2020 Feb 21;152(7):074103. doi: 10.1063/1.5142636. J Chem Phys. 2020. PMID: 32087645

3

AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials.

Glick ZL, Metcalf DP, Koutsoukas A, Spronk SA, Cheney DL, Sherrill CD. Glick ZL, et al. Among authors: metcalf dp. J Chem Phys. 2020 Jul 28;153(4):044112. doi: 10.1063/5.0011521. J Chem Phys. 2020. PMID: 32752707

4

Electron-Passing Neural Networks for Atomic Charge Prediction in Systems with Arbitrary Molecular Charge.

Metcalf DP, Jiang A, Spronk SA, Cheney DL, Sherrill CD. Metcalf DP, et al. J Chem Inf Model. 2021 Jan 25;61(1):115-122. doi: 10.1021/acs.jcim.0c01071. Epub 2020 Dec 16. J Chem Inf Model. 2021. PMID: 33326247

5

Range-dependence of two-body intermolecular interactions and their energy components in molecular crystals.

Metcalf DP, Smith A, Glick ZL, Sherrill CD. Metcalf DP, et al. J Chem Phys. 2022 Aug 28;157(8):084503. doi: 10.1063/5.0103644. J Chem Phys. 2022. PMID: 36050028

6

Benchmarking two-body contributions to crystal lattice energies and a range-dependent assessment of approximate methods.

Sargent CT, Metcalf DP, Glick ZL, Borca CH, Sherrill CD. Sargent CT, et al. Among authors: metcalf dp. J Chem Phys. 2023 Feb 7;158(5):054112. doi: 10.1063/5.0141872. J Chem Phys. 2023. PMID: 36754814

7

Benchmark coupled-cluster lattice energy of crystalline benzene and assessment of multi-level approximations in the many-body expansion.

Borca CH, Glick ZL, Metcalf DP, Burns LA, Sherrill CD. Borca CH, et al. Among authors: metcalf dp. J Chem Phys. 2023 Jun 21;158(23):234102. doi: 10.1063/5.0159410. J Chem Phys. 2023. PMID: 37318167

8

Directional ΔG Neural Network (DrΔG-Net): A Modular Neural Network Approach to Binding Free Energy Prediction.

Metcalf DP, Glick ZL, Bortolato A, Jiang A, Cheney DL, Sherrill CD. Metcalf DP, et al. J Chem Inf Model. 2024 Mar 25;64(6):1907-1918. doi: 10.1021/acs.jcim.3c02054. Epub 2024 Mar 12. J Chem Inf Model. 2024. PMID: 38470995 Free PMC article.

9

Annular-to-Apical "Emory Angle" to Ensure Coaxial Mitral Implantation of the SAPIEN 3 Valve.

Greenbaum AB, Lisko JC, Gleason PT, Kamioka N, Metcalf DP, Greenbaum MA, Paone G, Grubb KJ, Lederman RJ, Babaliaros VC. Greenbaum AB, et al. Among authors: metcalf dp. JACC Cardiovasc Interv. 2020 Oct 26;13(20):2447-2450. doi: 10.1016/j.jcin.2020.07.024. JACC Cardiovasc Interv. 2020. PMID: 33092718 Free PMC article. No abstract available.

Save citations to file

Email citations

Send citations to clipboard

Add to Collections

Add to My Bibliography

Create a file for external citation management software

Your saved search

Your RSS Feed

My NCBI Filters

Text availability

Article attribute

Article type

Publication date

9 results

Search Page