Publications:

2013-2015

Refereed Articles

  1. Moreno, N., Perilla, J. E., Colina, C. M.and M Lisal, “Mucin Aggregation from a Rod-like Meso-scale Model,” Mol Phys, 2015, 113 (9-10), 898-909. [doi]
  2. Frentrup, H., Hart, K. E., Colina, C. M., and Muller, E. A., “In Silico Determination of Gas Permeabilities by Non-Equilibrium Molecular Dynamics: CO2 and He through PIM-1.” Membranes, 2015, 5(1), 99-119. [doi]
  3. Zhou, X., Huang, J., Barr, K. W., Lin, Z., Maya, F., Abbott, L.J., Colina C. M., Svec, F. and S. R. Turner, “Nanoporous Hypercrosslinked Polymers Containing Tg Enhancing Comonomer.” Polymer, 2015, 59, 42-48. [doi]
  4. Moustafa, I. M., Korboukh, V. K., Arnold, J. J., Smidansky, E. D., Marcotte, L. L., Gohara, D. W., Yang, X., Sanchez-Farran, M. A., Filman, D., Maranas, J. K., Boehr, D. D., Hogle, J. M., Colina, C. M. and C. E. Cameron, “Structural Dynamics as a Contributor to Error-prone Replication by a RNA-dependent RNA Polymerase.” JBC, 2014, 289, 36229-36248. [doi]
  5. Hart, K. E.; Abbott, L. J.; Lisal, M.; Colina, C. M. “Morphology and Molecular Bridging in Comb- and Star-shaped Diblock Copolymers.” J. Chem. Phys, 2014, 141, 204902. [doi]
  6. Hart, K. E.; Colina, C. M. “Ionomers of Intrinsic Microporosity: In Silico Development of Ionic-Functionalized Gas-Separation Membranes.” Langmuir, 2014, 30 (40), 12039–12048. [doi]
  7. Abbott, L. J.; Colina, C. M. “Formation of Microporosity in Hyper-Cross-Linked Polymers.” Macromolecules, 2014, 47 (15), 5409-5415. [doi]
  8. Fortunato, M. E.; Colina, C. M. “Effects of Galactosylation in Immunoglobulin G from All-Atom Molecular Dynamics Simulations.” J. Phys. Chem. B, 2014, 118 (33), 9844–9851. [doi]
  9. Abbott, L. J.; Colina, C. M. “Porosity and Ring Formation in Conjugated Microporous Polymers.” J. Chem. Eng. Data, 2014, in press. Special Issue: Modeling and Simulation of Real Systems. [doi]
  10. Hart, K. E.; Colina, C. M. “Estimating gas permeability and permselectivity of microporous polymers.” J. Membr. Sci., 2014, 468, 259-268. [doi]
  11. Perkins, S. L.; Painter, P.; Colina, C. M. “Experimental and Computational Studies of Choline Chloride-Based Deep Eutectic Solvents.” J. Chem. Eng. Data, 2014, 59 (11), 3652–3662. [doi]
  12. McDermott, A.; Budd, P. M.; McKeown, N. B.; Colina, C. M.; Runt J. “Physical aging of polymers of intrinsic microporosity: a SAXS/WAXS study.” J. Mater. Chem. A, 2014, 2 (30), 11742-11752. [doi]
  13. Larsen, G. S.; Hart, K. E.; Colina, C. M. “Predictive simulations of the structural and adsorptive properties for PIM-1 variations.” Mol. Simul., 2014, 40 (7-9), 599-609. Special Issue: Recent Advances in the Molecular Simulation of Adsorption. [doi]
  14. Abbott, L. J.; Hughes, J. E.; Colina, C. M. “Virtual Synthesis of Thermally Cross-Linked Copolymers from a Novel Implementation of Polymatic.” J. Phys. Chem. B, 2014, 118 (7), 1916-1924. [doi]
  15. Castellanos, M. M.; Colina, C. M. “Molecular Dynamics Simulations of Human Serum Albumin and Role of Disulfide Bonds.” J. Phys. Chem. B, 2013, 117 (40), 11895-11905. [doi]
  16. Hart , K. E.; Springmeier, J. M.; McKeown, N. B.; Colina, C. M. “Simulated swelling during low-temperature N2 adsorption in polymers of intrinsic microporosity.” Phys. Chem. Chem. Phys., 2013, 15 (46), 20161-20169. [doi]
  17. Abbott, L. J.; McKeown, N. B.; Colina, C. M. “Design Principles for Microporous Organic Solids From Predictive Computational Screening.” J. Mater. Chem. A, 2013, 1, 11950-11960. [doi]
  18. Perkins, S. L.; Painter, P.; Colina, C. M. “Molecular Dynamic Simulations and Vibrational Analysis of an Ionic Liquid Analogue.” J. Phys. Chem. B, 2013, 117 (35), 10250–10260. [doi]
  19. Zhou, X.; Li, Y.; Hart, K. E.; Abbott, L. J.; Lin, Z.; Svec, F.; Colina, C. M.; Turner, S. R. “Nanoporous Properties of Semi-Rigid Alternating Copolymers via Nitrogen Sorption and Molecular Simulation.” Macromolecules, 2013, 46 (15), 5968-5973. [doi]
  20. Hart, K. E.; Abbott, L. J.; McKeown, N. B.; Colina, C. M. “Toward Effective CO2/CH4 Separations by Sulfur-Containing PIMs via Predictive Molecular Simulations.” Macromolecules, 2013, 46 (13), 5371-5380. [doi]
  21. Abbott, L. J.; Hart, K. E.; Colina, C. M. “Polymatic: A Generalized Simulated Polymerization Algorithm for Amorphous Polymers.” Theor. Chem. Acc., 2013, 132, 1334. [doi]
  22. Abbott, L. J.; McDermott, A. G.; Del Regno, A.; Taylor, R. G. D.; Bezzu, C. G.; Msayib, K. J.; McKeown, N. B.; Siperstein, F. R.; Runt, J.; Colina, C. M. “Characterizing the Structure of Organic Molecules of Intrinsic Microporosity by Molecular Simulations and X-ray Scattering.” J. Phys. Chem. B, 2013, 117, 355-364. [doi]
  23. Hart, K. E.; Abbott, L. J.; Colina, C. M. “Analysis of Force Fields and BET Theory for Polymers of Intrinsic Microporosity.” Mol. Simul., 2013, 39 (5), 397-404. [doi] (Cover art)