These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.
259 related articles for article (PubMed ID: 36367826)
1. Reweighted Manifold Learning of Collective Variables from Enhanced Sampling Simulations. Rydzewski J; Chen M; Ghosh TK; Valsson O J Chem Theory Comput; 2022 Dec; 18(12):7179-7192. PubMed ID: 36367826 [TBL] [Abstract][Full Text] [Related]
2. Multiscale Reweighted Stochastic Embedding: Deep Learning of Collective Variables for Enhanced Sampling. Rydzewski J; Valsson O J Phys Chem A; 2021 Jul; 125(28):6286-6302. PubMed ID: 34213915 [TBL] [Abstract][Full Text] [Related]
3. Collective Variable-Based Enhanced Sampling: From Human Learning to Machine Learning. Fu H; Bian H; Shao X; Cai W J Phys Chem Lett; 2024 Feb; 15(6):1774-1783. PubMed ID: 38329095 [TBL] [Abstract][Full Text] [Related]
4. Charting molecular free-energy landscapes with an atlas of collective variables. Hashemian B; Millán D; Arroyo M J Chem Phys; 2016 Nov; 145(17):174109. PubMed ID: 27825245 [TBL] [Abstract][Full Text] [Related]
5. Modeling and enhanced sampling of molecular systems with smooth and nonlinear data-driven collective variables. Hashemian B; Millán D; Arroyo M J Chem Phys; 2013 Dec; 139(21):214101. PubMed ID: 24320358 [TBL] [Abstract][Full Text] [Related]
6. Selecting High-Dimensional Representations of Physical Systems by Reweighted Diffusion Maps. Rydzewski J J Phys Chem Lett; 2023 Mar; 14(11):2778-2783. PubMed ID: 36897996 [TBL] [Abstract][Full Text] [Related]
7. MLCV: Bridging Machine-Learning-Based Dimensionality Reduction and Free-Energy Calculation. Chen H; Liu H; Feng H; Fu H; Cai W; Shao X; Chipot C J Chem Inf Model; 2022 Jan; 62(1):1-8. PubMed ID: 34939790 [TBL] [Abstract][Full Text] [Related]
8. Girsanov Reweighting Enhanced Sampling Technique (GREST): On-the-Fly Data-Driven Discovery of and Enhanced Sampling in Slow Collective Variables. Shmilovich K; Ferguson AL J Phys Chem A; 2023 Apr; 127(15):3497-3517. PubMed ID: 37036804 [TBL] [Abstract][Full Text] [Related]
9. Global Free-Energy Landscapes as a Smoothly Joined Collection of Local Maps. Giberti F; Tribello GA; Ceriotti M J Chem Theory Comput; 2021 Jun; 17(6):3292-3308. PubMed ID: 34003008 [TBL] [Abstract][Full Text] [Related]
11. Unbiasing Enhanced Sampling on a High-Dimensional Free Energy Surface with a Deep Generative Model. Liu Y; Ghosh TK; Lin G; Chen M J Phys Chem Lett; 2024 Apr; 15(14):3938-3945. PubMed ID: 38568182 [TBL] [Abstract][Full Text] [Related]
12. Operando Modeling of Zeolite-Catalyzed Reactions Using First-Principles Molecular Dynamics Simulations. Van Speybroeck V; Bocus M; Cnudde P; Vanduyfhuys L ACS Catal; 2023 Sep; 13(17):11455-11493. PubMed ID: 37671178 [TBL] [Abstract][Full Text] [Related]
13. Enhanced Sampling of Biomolecular Slow Conformational Transitions Using Adaptive Sampling and Machine Learning. Zhang M; Wu H; Wang Y J Chem Theory Comput; 2024 Oct; 20(19):8569-8582. PubMed ID: 39301626 [TBL] [Abstract][Full Text] [Related]
14. Discovering Reaction Pathways, Slow Variables, and Committor Probabilities with Machine Learning. Chen H; Roux B; Chipot C J Chem Theory Comput; 2023 Jul; 19(14):4414-4426. PubMed ID: 37224455 [TBL] [Abstract][Full Text] [Related]
15. Chasing Collective Variables Using Autoencoders and Biased Trajectories. Belkacemi Z; Gkeka P; Lelièvre T; Stoltz G J Chem Theory Comput; 2022 Jan; 18(1):59-78. PubMed ID: 34965117 [TBL] [Abstract][Full Text] [Related]
16. Molecular enhanced sampling with autoencoders: On-the-fly collective variable discovery and accelerated free energy landscape exploration. Chen W; Ferguson AL J Comput Chem; 2018 Sep; 39(25):2079-2102. PubMed ID: 30368832 [TBL] [Abstract][Full Text] [Related]
17. Collective Variables for Crystallization Simulations-from Early Developments to Recent Advances. Neha ; Tiwari V; Mondal S; Kumari N; Karmakar T ACS Omega; 2023 Jan; 8(1):127-146. PubMed ID: 36643553 [TBL] [Abstract][Full Text] [Related]
18. Computational methods for exploring protein conformations. Allison JR Biochem Soc Trans; 2020 Aug; 48(4):1707-1724. PubMed ID: 32756904 [TBL] [Abstract][Full Text] [Related]