Garate JA - Search Results

1

On the effects of induced polarizability at the water-graphene interface via classical charge-on-spring models.

Escalona Y, Espinoza N, Barria-Urenda M, Oostenbrink C, Garate JA. Escalona Y, et al. Among authors: garate ja. Phys Chem Chem Phys. 2022 Mar 30;24(13):7748-7758. doi: 10.1039/d1cp05573a. Phys Chem Chem Phys. 2022. PMID: 35294507

2

Lipid A from lipopolysaccharide recognition: structure, dynamics and cooperativity by molecular dynamics simulations.

Garate JA, Oostenbrink C. Garate JA, et al. Proteins. 2013 Apr;81(4):658-74. doi: 10.1002/prot.24223. Epub 2013 Jan 15. Proteins. 2013. PMID: 23184816

3

Free-energy differences between states with different conformational ensembles.

Garate JA, Oostenbrink C. Garate JA, et al. J Comput Chem. 2013 Jun 15;34(16):1398-408. doi: 10.1002/jcc.23276. Epub 2013 Mar 23. J Comput Chem. 2013. PMID: 23526629

4

Conformationally constrained lipid A mimetics for exploration of structural basis of TLR4/MD-2 activation by lipopolysaccharide.

Artner D, Oblak A, Ittig S, Garate JA, Horvat S, Arrieumerlou C, Hofinger A, Oostenbrink C, Jerala R, Kosma P, Zamyatina A. Artner D, et al. Among authors: garate ja. ACS Chem Biol. 2013 Nov 15;8(11):2423-32. doi: 10.1021/cb4003199. Epub 2013 Sep 26. ACS Chem Biol. 2013. PMID: 23952219 Free PMC article.

5

Entropic and enthalpic contributions to stereospecific ligand binding from enhanced sampling methods.

Lai B, Nagy G, Garate JA, Oostenbrink C. Lai B, et al. Among authors: garate ja. J Chem Inf Model. 2014 Jan 27;54(1):151-8. doi: 10.1021/ci4006657. Epub 2014 Jan 9. J Chem Inf Model. 2014. PMID: 24372516 Free PMC article.

6

On the thermodynamics of carbon nanotube single-file water loading: free energy, energy and entropy calculations.

Garate JA, Perez-Acle T, Oostenbrink C. Garate JA, et al. Phys Chem Chem Phys. 2014 Mar 21;16(11):5119-28. doi: 10.1039/c3cp54554g. Phys Chem Chem Phys. 2014. PMID: 24477412

7

Characterization of a novel water pocket inside the human Cx26 hemichannel structure.

Araya-Secchi R, Perez-Acle T, Kang SG, Huynh T, Bernardin A, Escalona Y, Garate JA, Martínez AD, García IE, Sáez JC, Zhou R. Araya-Secchi R, et al. Among authors: garate ja. Biophys J. 2014 Aug 5;107(3):599-612. doi: 10.1016/j.bpj.2014.05.037. Biophys J. 2014. PMID: 25099799 Free PMC article.

8

Anti-endotoxic activity and structural basis for human MD-2·TLR4 antagonism of tetraacylated lipid A mimetics based on βGlcN(1↔1)αGlcN scaffold.

Garate JA, Stöckl J, Fernández-Alonso Mdel C, Artner D, Haegman M, Oostenbrink C, Jiménez-Barbero J, Beyaert R, Heine H, Kosma P, Zamyatina A. Garate JA, et al. Innate Immun. 2015 Jul;21(5):490-503. doi: 10.1177/1753425914550426. Epub 2014 Nov 13. Innate Immun. 2015. PMID: 25394365 Free PMC article.

9

Exploring the Membrane Potential of Simple Dual-Membrane Systems as Models for Gap-Junction Channels.

Escalona Y, Garate JA, Araya-Secchi R, Huynh T, Zhou R, Perez-Acle T. Escalona Y, et al. Among authors: garate ja. Biophys J. 2016 Jun 21;110(12):2678-2688. doi: 10.1016/j.bpj.2016.05.005. Biophys J. 2016. PMID: 27332126 Free PMC article.

10

Accessing gap-junction channel structure-function relationships through molecular modeling and simulations.

Villanelo F, Escalona Y, Pareja-Barrueto C, Garate JA, Skerrett IM, Perez-Acle T. Villanelo F, et al. Among authors: garate ja. BMC Cell Biol. 2017 Jan 17;18(Suppl 1):5. doi: 10.1186/s12860-016-0121-9. BMC Cell Biol. 2017. PMID: 28124624 Free PMC article. Review.

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