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pH-Dependent Conformations of an Antimicrobial Spider Venom Peptide, Cupiennin 1a, from Unbiased HREMD Simulations.
ACS Omega. 2021 Sep 7;6(37):24166-24175. doi: 10.1021/acsomega.1c03729. eCollection 2021 Sep 21.
ACS Omega. 2021.
PMID: 34568695
Free PMC article.
Conformational dynamics of [Formula: see text]-conotoxin PnIB in complex solvent systems.
Gaza JT, Sampaco AB 3rd, Custodio KKS, Nellas RB.
Gaza JT, et al.
Mol Divers. 2020 Nov;24(4):1291-1299. doi: 10.1007/s11030-019-09993-w. Epub 2019 Sep 9.
Mol Divers. 2020.
PMID: 31502188
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Identification of Conomarphin Variants in the Conus eburneus Venom and the Effect of Sequence and PTM Variations on Conomarphin Conformations.
Itang CEMM, Gaza JT, Masacupan DJM, Batoctoy DCR, Chen YJ, Nellas RB, Yu ET.
Itang CEMM, et al. Among authors: gaza jt.
Mar Drugs. 2020 Oct 1;18(10):503. doi: 10.3390/md18100503.
Mar Drugs. 2020.
PMID: 33019526
Free PMC article.
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The role of glycerol-water mixtures in the stability of FKBP12-rapalog-FRB complexes.
Lopez JJD, Gaza JT, Nellas RB.
Lopez JJD, et al. Among authors: gaza jt.
J Mol Graph Model. 2023 Nov;124:108556. doi: 10.1016/j.jmgm.2023.108556. Epub 2023 Jun 21.
J Mol Graph Model. 2023.
PMID: 37423019
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Reparameterization of Non-Bonded Parameters for Copper Ions in Plastocyanin: An Adaptive Force Matching Study.
Gaza JT, Nellas RB.
Gaza JT, et al.
J Chem Inf Model. 2023 Aug 14;63(15):4654-4663. doi: 10.1021/acs.jcim.3c00559. Epub 2023 Jul 17.
J Chem Inf Model. 2023.
PMID: 37459569
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