Emvia Calixte

 

Biography:

I am a Post-Doctoral Research Associate in the Gallagher Group performing simulations to investigate and characterize carbohydrate ionization mechanisms during electrospray using Molecular Dynamics, Steered Molecular Dynamics, Density Functional Theory calculations and Born Oppenheimer Molecular Dynamics. My main research interests center on nanoscale investigations involving materials chemistry, fluid chemistry and biophysical chemistry. My hobbies are travel, gardening of vegetables and herbs, drinking tea, cooking, reading, blogging, affiliate marketing, listening to music in foreign languages.

 

Current Area:

Fundamentals of Electrospray Ionization Mass Spectrometry

Investigations of solvent and ion effects on evolution of electrospray droplets and corresponding changes in carbohydrate structure.

 

Publications:

Presentations:

  1. Calixte, E. I.; Liyanage, O. T.; Gass, D. T.; Gallagher, E. S. Formation of Carbohydrate-Metal Adducts from Solvent Mixtures during Electrospray: A Molecular Dynamics and ESI-MS Study. J. Am. Soc. Mass Spectrom. 2021, 32 (12), 2738-2745. DOI: 10.1021/jasms.1c00179

  2. Calixte, E. I.; Liyanage, O. T.; Kim, H. J.; Ziperman, E. D.; Pearson, A. J.; Gallagher, E. S. Release of Carbohydrate-Metal Adducts from Electrospray Droplets: Insight into Glycan Ionization by Electrospray. J. Phys. Chem. B. 2019, 124 (3), 479-486. DOI: 10.1021/acs.jpcb.9b10369

  3. Calixte, E. I. Shuford, K. L. Structure and dynamics studies of imidazolium-based binary ionic liquids. Under internal review.

  4. Liyanage, O. T.; Brantley, M. R.; Calixte, E. I.; Solouki, T.; Shuford, K. L.; Gallagher, E. S. Characterization of Electrospray Ionization (ESI) Parameters on In-ESI Hydrogen/Deuterium Exchange of Carbohydrate-Metal Ion Adducts. J. Am. Soc. Mass Spectrom. 2019, 30 (2), 235–247. DOI: 10.1007/s13361-018-2080-1

  5. Samoylova, O.N.; Calixte, E.I.; Shuford, K.L. Selective Ion Transport in Functionalized Carbon Nanotubes. Applied Surface Science 423, 154-159, doi:10.1016/j.apsusc.2017.06.120 (2017).

  6. Calixte, E.I.; Samoylova, O.N; Shuford, K.L. Confinement and Surface Effects of Aqueous Electrolytes within Charged Carbon Nanotubes. Physical Chemistry Chemical Physics 18, 12204-12212, doi:10.1039/C5CP04446D (2016).

  7. Samoylova, O.N.; Calixte, E.I.; Shuford, K.L. Molecular Dynamics Simulations of Ion Transport in Carbon Nanotube Channels. Journal of Physical Chemistry C 119, 1659-1666, doi:10.1021/jp5103669 (2015).

  8. Ziperman, E. D.; Calixte, E. I.; McCutcheon, M., Pulipaka, S., Gallagher, E. S. Examining the Accuracy of Monosaccharide Structures Calculated with Density Functional Theory by Experimental Comparisons. FASEB J. 2019, 33 (S1), 642.9-642.9. DOI: 10.1096/fasebj.2019.33.1_supplement.642.9

“The mechanism of carbohydrate ionization to form metal-ion adducts from nanosized droplets during electrospray.” Session presented at: 2019 ASMS Annual Meeting; 2019 June 2-6. Atlanta, GA.

“Selective ion transport through functionalized carbon nanotube pores.” Session presented at: ACS Southwest Regional Meeting; 2016 November 3; Galveston Convention Center, Galveston, TX.

"Molecular Dynamics Studies of Confined Fluids in Carbon Nanopores.” Session presented at: Baylor Material Science Workshop held at the Baylor Research and Innovation Collaborative (BRIC); 2016 June 4; Waco TX.

"Multi-scale simulation studies of crude oil adsorption into nanoporous carbon.” Session presented at: Proposal Seminar, Baylor Sciences Building; 2015 April 2; Waco TX.

“Molecular Dynamics Simulations of Ion Transport through Carbon Nanotube Channels.” Session presented at: ACS Southwest Regional Meeting; 2014 November 6. Renaissance Worthington Hotel, Fort Worth TX.

“Molecular Dynamics Study on Confinement Effects of Aqueous Electrolytes with Graphene-based Electrodes towards the Development of Enhanced Supercapacitor Materials.” Session presented at: ACS National Meeting Dallas Convention Center; 2014 March 7; Dallas, TX.

Awards:

Outstanding Teacher’s Assistant, Department of Chemistry & Biochemistry, Baylor University, Waco, TX, 2017

Tom Brown Scholarship, Department of Physical Sciences, Cameron University, Lawton, OK, 2011

Organizations:

American Society for Mass Spectrometry

Contact Information:

Emvia_Calixte@baylor.edu