Detalhe da pesquisa
1.
Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs.
J Chem Phys
; 155(20): 204801, 2021 Nov 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-34852489
2.
TorchANI: A Free and Open Source PyTorch-Based Deep Learning Implementation of the ANI Neural Network Potentials.
J Chem Inf Model
; 60(7): 3408-3415, 2020 07 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-32568524
3.
A multi-state coarse grained modeling approach for an intrinsically disordered peptide.
J Chem Phys
; 147(9): 094103, 2017 Sep 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-28886645
4.
Transferable Neural Network Potential Energy Surfaces for Closed-Shell Organic Molecules: Extension to Ions.
J Chem Theory Comput
; 18(4): 2354-2366, 2022 Apr 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-35290063
5.
High-Dimensional Neural Network Potential for Liquid Electrolyte Simulations.
J Phys Chem B
; 126(33): 6271-6280, 2022 08 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-35972463
6.
Optimizing Protein-Polymer Interactions in a Poly(ethylene glycol) Coarse-Grained Model.
J Phys Chem B
; 122(33): 7997-8005, 2018 08 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-30106579