Refereed Articles

  1. Anstine, D. M., Strachan, A., Colina, C. M., “Effects of an atomistic modeling approach on predicted mechanical properties of glassy polymers via molecular dynamics” Modelling Simul. Mater. Sci. Eng. 2020, 28, 025006. [doi]
  2. Rukmani, S. J., Anstine, D. M., Munasinghe, A., Colina, C. M., “An insight into structural and mechanical properties of ideal-networked poly(ethylene glycol)-peptide hydrogels from molecular dynamics simulations” Macro. Chem. Phys.2020, 1900326. [doi]
  3. Munasinghe, A., Baker, S. L., Lin, P., Russell, A. J., Colina, C. M., “Structure-function-dynamics of α-chymotrypsin based conjugates as a function of polymer charge” Soft Matter2020, 16, 456-465. [doi]
  4. Anstine, D. M., Deimdov, A. G., Mendez, N. F., Morgan, W. J., Colina, C. M., “Screening PIM-1 performance as a membrane for binary mixture separation of gaseous organic compounds” J. Membrane Sci. 2020, 599, 117798. [doi]
  5. Munasinghe, A., Mathavan, A., Mathavan, A., Lin, P., Colina, C. M., “PEGylation within a confined hydrophobic cavity of a protein” Phys. Chem. Chem. Phys., 2019, (advance article). [doi]
  6. Baker, S. L., Munasinghe, A., Kaupbayeva, B., Kang, N. R., Certiat, M., Murata, H., Matyjaszewski, K., Lin, P., Colina, C. M., Russell, A. J., “Transforming protein-polymer conjugate purification by tuning protein solubility” Nat. Commun., 2019, 10, 4718. [doi]
  7. Tang, D., Kupgan, G., Colina, C. M., Sholl, D. S., “Rapid Prediction of Adsorption Isotherms of a Diverse Range of Molecules in Hyper-Crosslinked Polymers” J. Phys. Chem. C, 2019, 123(29), 17884-17893. [doi]
  8. Rukmani, S. J., Lin, P., Andrew, J. S., Colina, C. M., “Molecular Modeling of Complex Cross-Linked Networks of PEGDA Nanogels” J. Phys. Chem. B, 2019, 132(18), 4129-4138. [doi]
  9. Lin, P., Colina, C. M., “Molecular simulation of protein-polymer conjugates” Current opinion in Chemical Engineering, 2019. 23, 44-50. [doi]
  10. Munasinghe, A., Mathavan, A., Mathavan, A., Lin, P., Colina, C. M., “Molecular insight into the protein-polymer interactions in N-terminal PEGylated Bovine Serum Albumin” J. Phys. Chem. B, 2019[doi]
  11. Rukmani, S. J., Kupgan, G., Anstine, D. M., Colina, C. M., “A molecular dynamics study of water-soluble polymers: analysis of force fields from atomistic simulations” Molecular Simulation2018. 45(4-5), 310-321 [doi]
  12. Ramezanghorbani, F., Lin, P., Colina, C. M., “Optimizing Protein-Polymer Interactions in a Poly(ethylene glycol) Coarse-Grained Model.” J. Phys. Chem. B2018, 122(33), 7997-8005. [doi]
  13. Baker, S., Munasinghe, A., Murata, H., Lin, P., Matyjaszewski, K., Colina, C. M., Russel, A. J., “Intramolecular interactions of conjugated polymers mimic molecular chaperones to stabilize protein-polymer conjugates” Biomacromolecules, 2018, 19(9), 3798-3813. [doi]
  14. Kupgan, G., Demidov, A. G., Colina, C. M., “Plasticization Behavior in Polymers of Intrinsic Microporosity (PIM-1): a Simulation Study from Combined Monte Carlo and Molecular Dynamics” J. Membrane Sci., 2018, 565, 95-103.[doi]
  15. Russel, A. J., Baker, S., Colina, C. M., Figg, C. A., Kaar, J. L., Matyjaszewski, K. Simakova, A., Summerlin, B. S., “Next generation protein-polymer conjugates” AIChE Journal, 2018, 64(9), 3230-3245.[doi]
  16. Alzate, L., Fortunato, M. E., Haley, B. P., Li, C., Colina, C. M., Strachan, A., “Uncertainties on predictions of thermo-physical properties of thermoplastic polymers via molecular dynamics” Modelling Simul. Mater. Sci. Eng., 2018, 26, 065007.[doi]
  17. Ruckmani, S. J., Liyana-Arachchi, T. P., Hart, K. E., Colina, C. M., “Ionic-Fictionalized Polymers of Intrinsic Microporosity for Gas Separation Applications” Langmuir, 2018, 34(13), 3949-3960.[doi]
  18. Kupgan, G., Abbott, L. J., Hart, K. E., Colina, C. M., “Modeling Amorphous Microporous Polymers for CO2 Capture and Separations,” Chem. Rev., 2018, 118(11), 5488-5538.[doi]
  19. Bezzu, C. G., Carta, M., Ferrari, M.-C., Jansen, J. C., Monteleone, M., Esposito, E., Fuoco, A., Hart, K., Liyana-Arachchi, T. P., Colina, C. M., McKeown, N. B., “The synthesis, chain-packing simulation and long-term gas permeability of highly selective spirobifluorene-based polymers of intrinsic microporosity.”, J. Mater. Chem. A, 2018, 6, 10507-10514.[doi]
  20. Demidov, A. G., Fortunato, M. E., Colina, C. M., “Update 0.2 to ‘pysimm: A Python package for simulation of molecular systems’.”, SoftwareX, 2018, 7, 70-73. [doi]
  21. Goethe, E. V., Colina, C. M., “Taking Advantage of Diversity within the Classroom”, J. Chem. Educ. 2018, 95(2), 189-192.[doi]
  22. Fortunato, M. E., Mattson, J., Taylor, D., Larentzos, J.P., Brennan, J.K., “Pre- and Post-Processing Tools to Create and Characterize Particle-Based Composite Model Structures”, ARL Technical Report, ARL-TR-8213, 2017
  23. Munasinghe, A., Lin, P., Colina, C. M., “Unraveling Binding Interactions between Human RANKL and Its Decoy Receptor Osteoprotegerin.” J. Phys. Chem. B, 2017, 121(39), 9141-9148.[doi]
  24. Kupgan, G., Liyana-Arachchi, T. P., Colina, C. M., “NLDFT Pore Size Distribution in Amorphous Microporous Material.” Langmuir, 2017, 33(42), 11138-11145.[doi]
  25. Rose, I., Bezzu, C. G., Carta, M., Comesaña-Gándara, B., Lasseuguette, E., Ferrari, M. C., Clarizia, G., Fuoco, A., Jansen, J. C., Hart, K. E., Liyana-Arachchi, T. P., Colina, C. M., McKeown, N. B., “Polymer ultrapermeability from the inefficient packing of 2D chains” Nature Materials, 2017, 16. 932-937.[doi]
  26. Hart, K.E., Colina, C. M., “Correction to “Ionomers of Intrinsic Microporosity: In Silico Development of Ionic-Functionalized Gas-Separation Membranes”” Langmuir, 2017, 33(24), 6203-6203.[doi]
  27. Zbyšek, P., Svoboda, M., Lísal, M., Colina, C. M., “Flow and aggregation of rod-like proteins in slit and cylindrical pores coated with polymer brushes: an insight from dissipative particle dynamics” Soft Matter, 2017,13 ,1634-1645.[doi]
  28. Fortunato, M.E., Colina, C. M., “pysimm: A python package for simulation of molecular systems,” SoftwareX, 2017, 6, 7-12. [doi]
  29. Liyana-Arachchi, T. P., Sturnfield, J. F., Colina, C. M., “Ultrathin Molecular-Layer-by-Layer Polyamide Membranes: Insights from Atomistic Molecular Simulations,” J. Phys. Chem. B, 2016,120 (35), 9484–9494. [doi]
  30. Kupgan, G., Liyana-Arachchi, T. P., Colina, C. M., “Pore size tuning of poly(styrene-co-vinylbenzyl chloride-co-divinylbenzene) hypercrosslinked polymers: Insights from molecular simulations,” Polymer, 2016, 99, 173-184. [doi]