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Page 1
Role of Water Hydrogen Bonding on Transport of Small Molecules inside Hydrophobic Channels.
J Phys Chem B. 2019 Aug 8;123(31):6673-6685. doi: 10.1021/acs.jpcb.9b03060. Epub 2019 Jul 30.
J Phys Chem B. 2019.
PMID: 31310534
Parameterization and Application of the General Amber Force Field to Model Fluoro Substituted Furanose Moieties and Nucleosides.
Escalante DE, Aldrich CC, Ferguson DM.
Escalante DE, et al.
Molecules. 2022 Apr 19;27(9):2616. doi: 10.3390/molecules27092616.
Molecules. 2022.
PMID: 35565967
Free PMC article.
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In Silico Identification of Bioremediation Potential: Carbamazepine and Other Recalcitrant Personal Care Products.
Aukema KG, Escalante DE, Maltby MM, Bera AK, Aksan A, Wackett LP.
Aukema KG, et al. Among authors: escalante de.
Environ Sci Technol. 2017 Jan 17;51(2):880-888. doi: 10.1021/acs.est.6b04345. Epub 2016 Dec 27.
Environ Sci Technol. 2017.
PMID: 27977154
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Simulation of the Bottleneck Controlling Access into a Rieske Active Site: Predicting Substrates of Naphthalene 1,2-Dioxygenase.
Escalante DE, Aukema KG, Wackett LP, Aksan A.
Escalante DE, et al.
J Chem Inf Model. 2017 Mar 27;57(3):550-561. doi: 10.1021/acs.jcim.6b00469. Epub 2017 Feb 16.
J Chem Inf Model. 2017.
PMID: 28170277
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Structural modeling and analysis of the SARS-CoV-2 cell entry inhibitor camostat bound to the trypsin-like protease TMPRSS2.
Escalante DE, Ferguson DM.
Escalante DE, et al.
Med Chem Res. 2021;30(2):399-409. doi: 10.1007/s00044-021-02708-7. Epub 2021 Feb 5.
Med Chem Res. 2021.
PMID: 33564221
Free PMC article.
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Prediction of Ligand Transport along Hydrophobic Enzyme Nanochannels.
Escalante DE, Aksan A.
Escalante DE, et al.
Comput Struct Biotechnol J. 2019 Jun 11;17:757-760. doi: 10.1016/j.csbj.2019.06.001. eCollection 2019.
Comput Struct Biotechnol J. 2019.
PMID: 31303980
Free PMC article.
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