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AmberTools.
J Chem Inf Model. 2023 Oct 23;63(20):6183-6191. doi: 10.1021/acs.jcim.3c01153. Epub 2023 Oct 8.
J Chem Inf Model. 2023.
PMID: 37805934
Free PMC article.
A Polarizable Cationic Dummy Metal Ion Model.
Rahnamoun A, O'Hearn KA, Kaymak MC, Li Z, Merz KM Jr, Aktulga HM.
Rahnamoun A, et al. Among authors: kaymak mc.
J Phys Chem Lett. 2022 Jun 8:5334-5340. doi: 10.1021/acs.jpclett.2c01279. Online ahead of print.
J Phys Chem Lett. 2022.
PMID: 35675715
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ReaxFF/AMBER-A Framework for Hybrid Reactive/Nonreactive Force Field Molecular Dynamics Simulations.
Rahnamoun A, Kaymak MC, Manathunga M, Götz AW, van Duin ACT, Merz KM Jr, Aktulga HM.
Rahnamoun A, et al. Among authors: kaymak mc.
J Chem Theory Comput. 2020 Dec 8;16(12):7645-7654. doi: 10.1021/acs.jctc.0c00874. Epub 2020 Nov 3.
J Chem Theory Comput. 2020.
PMID: 33141581
Free PMC article.
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JAX-ReaxFF: A Gradient-Based Framework for Fast Optimization of Reactive Force Fields.
Kaymak MC, Rahnamoun A, O'Hearn KA, van Duin ACT, Merz KM Jr, Aktulga HM.
Kaymak MC, et al.
J Chem Theory Comput. 2022 Sep 13;18(9):5181-5194. doi: 10.1021/acs.jctc.2c00363. Epub 2022 Aug 17.
J Chem Theory Comput. 2022.
PMID: 35978524
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