Detalhe da pesquisa
1.
Quantum Mechanics/Molecular Mechanics Simulations on NVIDIA and AMD Graphics Processing Units.
J Chem Inf Model
; 63(3): 711-717, 2023 02 13.
Artigo
Inglês
| MEDLINE | ID: mdl-36720086
2.
AmberTools.
J Chem Inf Model
; 63(20): 6183-6191, 2023 Oct 23.
Artigo
Inglês
| MEDLINE | ID: mdl-37805934
3.
Efficient global optimization of reactive force-field parameters.
J Comput Chem
; 36(20): 1550-61, 2015 Jul 30.
Artigo
Inglês
| MEDLINE | ID: mdl-26085201
4.
JAX-ReaxFF: A Gradient-Based Framework for Fast Optimization of Reactive Force Fields.
J Chem Theory Comput
; 18(9): 5181-5194, 2022 Sep 13.
Artigo
Inglês
| MEDLINE | ID: mdl-35978524
5.
A Polarizable Cationic Dummy Metal Ion Model.
J Phys Chem Lett
; : 5334-5340, 2022 Jun 08.
Artigo
Inglês
| MEDLINE | ID: mdl-35675715
6.
Harnessing the Power of Multi-GPU Acceleration into the Quantum Interaction Computational Kernel Program.
J Chem Theory Comput
; 17(7): 3955-3966, 2021 Jul 13.
Artigo
Inglês
| MEDLINE | ID: mdl-34062061
7.
Recent Advances for Improving the Accuracy, Transferability, and Efficiency of Reactive Force Fields.
J Chem Theory Comput
; 17(6): 3237-3251, 2021 Jun 08.
Artigo
Inglês
| MEDLINE | ID: mdl-33970642
8.
A reactive molecular dynamics simulation of the silica-water interface.
J Chem Phys
; 132(17): 174704, 2010 May 07.
Artigo
Inglês
| MEDLINE | ID: mdl-20459180
9.
ReaxFF/AMBER-A Framework for Hybrid Reactive/Nonreactive Force Field Molecular Dynamics Simulations.
J Chem Theory Comput
; 16(12): 7645-7654, 2020 Dec 08.
Artigo
Inglês
| MEDLINE | ID: mdl-33141581
10.
Identifying statistical dependence in genomic sequences via mutual information estimates.
EURASIP J Bioinform Syst Biol
; : 14741, 2007.
Artigo
Inglês
| MEDLINE | ID: mdl-18301721