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Water nucleation in helium, methane, and argon: A molecular dynamics study.
J Chem Phys. 2018 May 21;148(19):194502. doi: 10.1063/1.5021765.
J Chem Phys. 2018.
PMID: 30307202
Homogeneous nucleation of water in argon. Nucleation rate computation from molecular simulations of TIP4P and TIP4P/2005 water model.
Dumitrescu LR, Smeulders DM, Dam JA, Gaastra-Nedea SV.
Dumitrescu LR, et al. Among authors: gaastra nedea sv.
J Chem Phys. 2017 Feb 28;146(8):084309. doi: 10.1063/1.4975623.
J Chem Phys. 2017.
PMID: 28249439
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Gibbs Ensemble Monte Carlo for Reactive Force Fields to Determine the Vapor-Liquid Equilibrium of CO2 and H2O.
Heijmans K, Tranca IC, Smeulders DMJ, Vlugt TJH, Gaastra-Nedea SV.
Heijmans K, et al. Among authors: gaastra nedea sv.
J Chem Theory Comput. 2021 Jan 12;17(1):322-329. doi: 10.1021/acs.jctc.0c00876. Epub 2020 Dec 22.
J Chem Theory Comput. 2021.
PMID: 33350819
Free PMC article.
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Reactive Grand-Canonical Monte Carlo Simulations for Modeling Hydration of MgCl2.
Heijmans K, Tranca IC, Chang MW, Vlugt TJH, Gaastra-Nedea SV, Smeulders DMJ.
Heijmans K, et al. Among authors: gaastra nedea sv.
ACS Omega. 2021 Nov 25;6(48):32475-32484. doi: 10.1021/acsomega.1c03909. eCollection 2021 Dec 7.
ACS Omega. 2021.
PMID: 34901597
Free PMC article.
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In silico and in vitro assays reveal potential inhibitors against 3CLpro main protease of SARS-CoV-2.
Iype E, Pillai U J, Kumar I, Gaastra-Nedea SV, Subramanian R, Saha RN, Dutta M.
Iype E, et al. Among authors: gaastra nedea sv.
J Biomol Struct Dyn. 2022;40(23):12800-12811. doi: 10.1080/07391102.2021.1977181. Epub 2021 Sep 22.
J Biomol Struct Dyn. 2022.
PMID: 34550861
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