200 related articles for article (PubMed ID: 35020396)
1. Development and Evaluation of Geometry Optimization Algorithms in Conjunction with ANI Potentials.
Hao D; He X; Roitberg AE; Zhang S; Wang J
J Chem Theory Comput; 2022 Feb; 18(2):978-991. PubMed ID: 35020396
[TBL] [Abstract][Full Text] [Related]
2. Geometry Optimization Algorithms in Conjunction with the Machine Learning Potential ANI-2x Facilitate the Structure-Based Virtual Screening and Binding Mode Prediction.
Wang L; He X; Ji B; Han F; Niu T; Cai L; Zhai J; Hao D; Wang J
Biomolecules; 2024 May; 14(6):. PubMed ID: 38927052
[TBL] [Abstract][Full Text] [Related]
3. Distribution of Bound Conformations in Conformational Ensembles for X-ray Ligands Predicted by the ANI-2X Machine Learning Potential.
Han F; Hao D; He X; Wang L; Niu T; Wang J
J Chem Inf Model; 2023 Nov; 63(21):6608-6618. PubMed ID: 37899502
[TBL] [Abstract][Full Text] [Related]
4. Benchmarking Force Field and the ANI Neural Network Potentials for the Torsional Potential Energy Surface of Biaryl Drug Fragments.
Lahey SJ; Thien Phuc TN; Rowley CN
J Chem Inf Model; 2020 Dec; 60(12):6258-6268. PubMed ID: 33263401
[TBL] [Abstract][Full Text] [Related]
5. Dual-Level Training of Gaussian Processes with Physically Inspired Priors for Geometry Optimizations.
Teng C; Wang Y; Huang D; Martin K; Tristan JB; Bao JL
J Chem Theory Comput; 2022 Sep; 18(9):5739-5754. PubMed ID: 35939760
[TBL] [Abstract][Full Text] [Related]
6. Benchmark study on deep neural network potentials for small organic molecules.
Modee R; Laghuvarapu S; Priyakumar UD
J Comput Chem; 2022 Feb; 43(5):308-318. PubMed ID: 34870332
[TBL] [Abstract][Full Text] [Related]
7. A new force field (ECEPP-05) for peptides, proteins, and organic molecules.
Arnautova YA; Jagielska A; Scheraga HA
J Phys Chem B; 2006 Mar; 110(10):5025-44. PubMed ID: 16526746
[TBL] [Abstract][Full Text] [Related]
8. Stabilized quasi-Newton optimization of noisy potential energy surfaces.
Schaefer B; Alireza Ghasemi S; Roy S; Goedecker S
J Chem Phys; 2015 Jan; 142(3):034112. PubMed ID: 25612694
[TBL] [Abstract][Full Text] [Related]
9. Machine Learning Diffusion Monte Carlo Forces.
Huang C; Rubenstein BM
J Phys Chem A; 2023 Jan; 127(1):339-355. PubMed ID: 36576803
[TBL] [Abstract][Full Text] [Related]
10. Computational Implementation of Nudged Elastic Band, Rigid Rotation, and Corresponding Force Optimization.
Herbol HC; Stevenson J; Clancy P
J Chem Theory Comput; 2017 Jul; 13(7):3250-3259. PubMed ID: 28621935
[TBL] [Abstract][Full Text] [Related]
11. Comparing ANI-2x, ANI-1ccx neural networks, force field, and DFT methods for predicting conformational potential energy of organic molecules.
Rezaee M; Ekrami S; Hashemianzadeh SM
Sci Rep; 2024 May; 14(1):11791. PubMed ID: 38783010
[TBL] [Abstract][Full Text] [Related]
12. Hybrid particle swarm global optimization algorithm for phase diversity phase retrieval.
Zhang PG; Yang CL; Xu ZH; Cao ZL; Mu QQ; Xuan L
Opt Express; 2016 Oct; 24(22):25704-25717. PubMed ID: 27828506
[TBL] [Abstract][Full Text] [Related]
13. Predicting Molecular Energy Using Force-Field Optimized Geometries and Atomic Vector Representations Learned from an Improved Deep Tensor Neural Network.
Lu J; Wang C; Zhang Y
J Chem Theory Comput; 2019 Jul; 15(7):4113-4121. PubMed ID: 31142110
[TBL] [Abstract][Full Text] [Related]
14. An Accelerated Linearly Convergent Stochastic L-BFGS Algorithm.
Chang D; Sun S; Zhang C
IEEE Trans Neural Netw Learn Syst; 2019 Nov; 30(11):3338-3346. PubMed ID: 30703047
[TBL] [Abstract][Full Text] [Related]
15. Optimization Algorithms in Optimal Predictions of Atomistic Properties by Kriging.
Di Pasquale N; Davie SJ; Popelier PL
J Chem Theory Comput; 2016 Apr; 12(4):1499-513. PubMed ID: 26930135
[TBL] [Abstract][Full Text] [Related]
16. Economical quasi-Newton unitary optimization of electronic orbitals.
Slattery SA; Surjuse KA; Peterson CC; Penchoff DA; Valeev EF
Phys Chem Chem Phys; 2024 Feb; 26(8):6557-6573. PubMed ID: 38329140
[TBL] [Abstract][Full Text] [Related]
17. Comprehensive Assessment of Torsional Strain in Crystal Structures of Small Molecules and Protein-Ligand Complexes using ab Initio Calculations.
Rai BK; Sresht V; Yang Q; Unwalla R; Tu M; Mathiowetz AM; Bakken GA
J Chem Inf Model; 2019 Oct; 59(10):4195-4208. PubMed ID: 31573196
[TBL] [Abstract][Full Text] [Related]
18. Fast Quasi-Newton Algorithms for Penalized Reconstruction in Emission Tomography and Further Improvements via Preconditioning.
Tsai YJ; Bousse A; Ehrhardt MJ; Stearns CW; Ahn S; Hutton BF; Arridge S; Thielemans K
IEEE Trans Med Imaging; 2018 Apr; 37(4):1000-1010. PubMed ID: 29610077
[TBL] [Abstract][Full Text] [Related]
19. Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation.
Riniker S; Landrum GA
J Chem Inf Model; 2015 Dec; 55(12):2562-74. PubMed ID: 26575315
[TBL] [Abstract][Full Text] [Related]
20. Auto3D: Automatic Generation of the Low-Energy 3D Structures with ANI Neural Network Potentials.
Liu Z; Zubatiuk T; Roitberg A; Isayev O
J Chem Inf Model; 2022 Nov; 62(22):5373-5382. PubMed ID: 36112860
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
