Detalhe da pesquisa
1.
Directional ΔG Neural Network (DrΔG-Net): A Modular Neural Network Approach to Binding Free Energy Prediction.
J Chem Inf Model
; 64(6): 1907-1918, 2024 Mar 25.
Artigo
Inglês
| MEDLINE | ID: mdl-38470995
2.
Benchmarking two-body contributions to crystal lattice energies and a range-dependent assessment of approximate methods.
J Chem Phys
; 158(5): 054112, 2023 Feb 07.
Artigo
Inglês
| MEDLINE | ID: mdl-36754814
3.
Benchmark coupled-cluster lattice energy of crystalline benzene and assessment of multi-level approximations in the many-body expansion.
J Chem Phys
; 158(23)2023 Jun 21.
Artigo
Inglês
| MEDLINE | ID: mdl-37318167
4.
Range-dependence of two-body intermolecular interactions and their energy components in molecular crystals.
J Chem Phys
; 157(8): 084503, 2022 Aug 28.
Artigo
Inglês
| MEDLINE | ID: mdl-36050028
5.
Electron-Passing Neural Networks for Atomic Charge Prediction in Systems with Arbitrary Molecular Charge.
J Chem Inf Model
; 61(1): 115-122, 2021 01 25.
Artigo
Inglês
| MEDLINE | ID: mdl-33326247
6.
AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials.
J Chem Phys
; 153(4): 044112, 2020 Jul 28.
Artigo
Inglês
| MEDLINE | ID: mdl-32752707
7.
Approaches for machine learning intermolecular interaction energies and application to energy components from symmetry adapted perturbation theory.
J Chem Phys
; 152(7): 074103, 2020 Feb 21.
Artigo
Inglês
| MEDLINE | ID: mdl-32087645
8.
A quantum chemical interaction energy dataset for accurately modeling protein-ligand interactions.
Sci Data
; 10(1): 619, 2023 09 12.
Artigo
Inglês
| MEDLINE | ID: mdl-37699937
9.
Annular-to-Apical "Emory Angle" to Ensure Coaxial Mitral Implantation of the SAPIEN 3 Valve.
JACC Cardiovasc Interv
; 13(20): 2447-2450, 2020 10 26.
Artigo
Inglês
| MEDLINE | ID: mdl-33092718