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Molecular Insight into the Cosolvent Effect on Lignin-Cellulose Adhesion.
Langmuir. 2020 Dec 1;36(47):14403-14416. doi: 10.1021/acs.langmuir.0c02794. Epub 2020 Nov 17.
Langmuir. 2020.
PMID: 33202139
Thermal fluctuation and conformational effects on NMR parameters in β-O-4 lignin dimers from QM/MM and machine-learning approaches.
Aguilera-Segura SM, Dragún D, Gaumard R, Di Renzo F, Ondík IM, Mineva T.
Aguilera-Segura SM, et al.
Phys Chem Chem Phys. 2022 Apr 13;24(15):8820-8831. doi: 10.1039/d2cp00361a.
Phys Chem Chem Phys. 2022.
PMID: 35352736
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Structures, intermolecular interactions, and chemical hardness of binary water-organic solvents: a molecular dynamics study.
Aguilera-Segura SM, Di Renzo F, Mineva T.
Aguilera-Segura SM, et al.
J Mol Model. 2018 Sep 22;24(10):292. doi: 10.1007/s00894-018-3817-2.
J Mol Model. 2018.
PMID: 30244346
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Peptides design based on transmembrane Escherichia coli's OmpA protein through molecular dynamics simulations in water-dodecane interfaces.
Aguilera-Segura SM, Núñez Vélez V, Achenie L, Álvarez Solano O, Torres R, González Barrios AF.
Aguilera-Segura SM, et al.
J Mol Graph Model. 2016 Jul;68:216-223. doi: 10.1016/j.jmgm.2016.07.006. Epub 2016 Jul 21.
J Mol Graph Model. 2016.
PMID: 27474866
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