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Items: 1 to 20 of 52

1.

Electrostatically Driven Guanidinium Interaction Domains that Control Hydrogel-Mediated Protein Delivery In Vivo.

Miller SE, Yamada Y, Patel N, Suárez E, Andrews C, Tau S, Luke BT, Cachau RE, Schneider JP.

ACS Cent Sci. 2019 Nov 27;5(11):1750-1759. doi: 10.1021/acscentsci.9b00501. Epub 2019 Oct 18.

2.

Reductive Radical Cascades Triggered by Alkoxyl Radicals in the β-Cyclodextrin Framework.

León EI, Martín A, Pérez-Martín I, Suárez E.

Org Lett. 2018 Jun 1;20(11):3385-3389. doi: 10.1021/acs.orglett.8b01308. Epub 2018 May 16.

PMID:
29767983
3.

Radical-Mediated C-H Functionalization: A Strategy for Access to Modified Cyclodextrins.

Alvarez-Dorta D, León EI, Kennedy AR, Martín A, Pérez-Martín I, Suárez E.

J Org Chem. 2016 Dec 2;81(23):11766-11787. Epub 2016 Nov 9.

4.

Accurate Estimation of Protein Folding and Unfolding Times: Beyond Markov State Models.

Suárez E, Adelman JL, Zuckerman DM.

J Chem Theory Comput. 2016 Aug 9;12(8):3473-81. doi: 10.1021/acs.jctc.6b00339. Epub 2016 Jul 11.

5.

The role of CuCl on the mechanism of dibenzo-p-dioxin formation from poly-chlorophenol precursors: A computational study.

Fernández Pulido Y, Suárez E, López R, Menéndez MI.

Chemosphere. 2016 Feb;145:77-82. doi: 10.1016/j.chemosphere.2015.11.042. Epub 2015 Dec 10.

PMID:
26684925
6.

WESTPA: an interoperable, highly scalable software package for weighted ensemble simulation and analysis.

Zwier MC, Adelman JL, Kaus JW, Pratt AJ, Wong KF, Rego NB, Suárez E, Lettieri S, Wang DW, Grabe M, Zuckerman DM, Chong LT.

J Chem Theory Comput. 2015 Feb 10;11(2):800-9. doi: 10.1021/ct5010615.

7.

Estimating first-passage time distributions from weighted ensemble simulations and non-Markovian analyses.

Suárez E, Pratt AJ, Chong LT, Zuckerman DM.

Protein Sci. 2016 Jan;25(1):67-78. doi: 10.1002/pro.2738. Epub 2015 Sep 9.

8.

Easy access to modified cyclodextrins by an intramolecular radical approach.

Alvarez-Dorta D, León EI, Kennedy AR, Martín A, Pérez-Martín I, Suárez E.

Angew Chem Int Ed Engl. 2015 Mar 16;54(12):3674-8. doi: 10.1002/anie.201412300. Epub 2015 Jan 28.

9.

Simultaneous Computation of Dynamical and Equilibrium Information Using a Weighted Ensemble of Trajectories.

Suárez E, Lettieri S, Zwier MC, Stringer CA, Subramanian SR, Chong LT, Zuckerman DM.

J Chem Theory Comput. 2014 Jul 8;10(7):2658-2667. Epub 2014 Mar 3.

10.

Photochemistry of α-diketones in carbohydrates: anomalous Norrish type II photoelimination and Norrish-Yang photocyclization promoted by the internal carbonyl group.

Alvarez-Dorta D, León EI, Kennedy AR, Martín A, Pérez-Martín I, Riesco-Fagundo C, Suárez E.

Chemistry. 2014 Feb 24;20(9):2663-71. doi: 10.1002/chem.201303843. Epub 2014 Jan 17.

PMID:
24443247
11.

CENCALC: a computational tool for conformational entropy calculations from molecular simulations.

Suárez E, Díaz N, Méndez J, Suárez D.

J Comput Chem. 2013 Sep 5;34(23):2041-54.

PMID:
24046838
12.

Synthesis of branched iminosugars through a hypervalent iodine(III)-mediated radical-polar crossover reaction.

Santana AG, Paz NR, Francisco CG, Suárez E, González CC.

J Org Chem. 2013 Aug 2;78(15):7527-43. doi: 10.1021/jo401041s. Epub 2013 Jul 25.

PMID:
23834195
13.

Sequential Norrish type II photoelimination and intramolecular aldol cyclization of α-diketones: synthesis of polyhydroxylated cyclopentitols by ring contraction of hexopyranose carbohydrate derivatives.

Alvarez-Dorta D, León EI, Kennedy AR, Martín A, Pérez-Martín I, Riesco-Fagundo C, Suárez E.

Chemistry. 2013 Jul 29;19(31):10312-33. doi: 10.1002/chem.201301230. Epub 2013 Jun 20.

PMID:
23788424
14.

Synthesis of chiral β-iodo- and vinylorganophosphorus(V) compounds by fragmentation of carbohydrate anomeric alkoxyl radicals.

Hernández-Guerra D, Rodríguez MS, Suárez E.

Org Lett. 2013 Jan 18;15(2):250-3. doi: 10.1021/ol302939z. Epub 2013 Jan 9.

PMID:
23301841
15.

Multibody local approximation: application to conformational entropy calculations on biomolecules.

Suárez E, Suárez D.

J Chem Phys. 2012 Aug 28;137(8):084115.

PMID:
22938226
16.

Intramolecular 1,8-hydrogen atom transfer reactions in disaccharide systems containing furanose units.

Guyenne S, León EI, Martín A, Pérez-Martín I, Suárez E.

J Org Chem. 2012 Sep 7;77(17):7371-91. doi: 10.1021/jo301153u. Epub 2012 Aug 17.

PMID:
22853298
17.

Synthesis of tetrazole-fused glycosides by a tandem fragmentation-cyclization reaction.

Paz NR, Santana AG, Francisco CG, Suárez E, González CC.

Org Lett. 2012 Jul 6;14(13):3388-91. doi: 10.1021/ol3013638. Epub 2012 Jun 13.

PMID:
22694091
18.

Entropy Calculations of Single Molecules by Combining the Rigid-Rotor and Harmonic-Oscillator Approximations with Conformational Entropy Estimations from Molecular Dynamics Simulations.

Suárez E, Díaz N, Suárez D.

J Chem Theory Comput. 2011 Aug 9;7(8):2638-53. doi: 10.1021/ct200216n. Epub 2011 Jul 18.

PMID:
26606637
19.

Synthesis of guanidines from azides: a general and straightforward methodology in carbohydrate chemistry.

Santana AG, Francisco CG, Suárez E, González CC.

J Org Chem. 2010 Aug 6;75(15):5371-4. doi: 10.1021/jo100876r.

PMID:
20583745
20.

Kinetic and binding effects in peptide substrate selectivity of matrix metalloproteinase-2: Molecular dynamics and QM/MM calculations.

Díaz N, Suárez D, Suárez E.

Proteins. 2010 Jan;78(1):1-11. doi: 10.1002/prot.22493.

PMID:
19585658

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