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Adaptive Sampling Methods for Molecular Dynamics in the Era of Machine Learning.
J Phys Chem B. 2023 Dec 21;127(50):10669-10681. doi: 10.1021/acs.jpcb.3c04843. Epub 2023 Dec 11.
J Phys Chem B. 2023.
PMID: 38081185
Review.
Multiagent Reinforcement Learning-Based Adaptive Sampling for Conformational Dynamics of Proteins.
Kleiman DE, Shukla D.
Kleiman DE, et al.
J Chem Theory Comput. 2022 Sep 13;18(9):5422-5434. doi: 10.1021/acs.jctc.2c00683. Epub 2022 Aug 31.
J Chem Theory Comput. 2022.
PMID: 36044642
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Active Learning of the Conformational Ensemble of Proteins Using Maximum Entropy VAMPNets.
Kleiman DE, Shukla D.
Kleiman DE, et al.
J Chem Theory Comput. 2023 Jul 25;19(14):4377-4388. doi: 10.1021/acs.jctc.3c00040. Epub 2023 Apr 7.
J Chem Theory Comput. 2023.
PMID: 37027313
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Resolving binding pathways and solvation thermodynamics of plant hormone receptors.
Zhao C, Kleiman DE, Shukla D.
Zhao C, et al. Among authors: kleiman de.
J Biol Chem. 2023 Dec;299(12):105456. doi: 10.1016/j.jbc.2023.105456. Epub 2023 Nov 8.
J Biol Chem. 2023.
PMID: 37949229
Free PMC article.
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Refining the RNA Force Field with Small-Angle X-ray Scattering of Helix-Junction-Helix RNA.
He W, Naleem N, Kleiman D, Kirmizialtin S.
He W, et al.
J Phys Chem Lett. 2022 Apr 21;13(15):3400-3408. doi: 10.1021/acs.jpclett.2c00359. Epub 2022 Apr 11.
J Phys Chem Lett. 2022.
PMID: 35404614
Free PMC article.
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