2024
25. T. Tejuosho; S. Kollipara; S. Patankar; J. Sampath, “Dynamics of Polymer Chains in Disperse Melts: Insights from Coarse-Grained Molecular Dynamics Simulations”, J. Phys. Chem. B (2024)
24. M. Al Otmi; P. Lin; W. Schertzer; C. Colina; R. Ramprasad; J. Sampath, “Investigating Correlations in Hydroxide Ion Transport in Anion Exchange Membranes from Atomistic Molecular Dynamics Simulations”, ACS App. Pol. Mat., (2024)
23. J. Shin; Y. Jia; J. Sampath; Y. Jang, “Phase Transition of Recombinant Fusion Protein Assemblies and Vesicles in Macromolecularly Crowded Conditions”, Mat. Adv., (2024)
22. E.L. Aikman; A.P. Rao; Y. Jia; E.E. Fussell; K.E. Trumbull; J. Sampath; W.L. Stoppel, “Impact of crystalline domains on long-term stability and mechanical performance of anisotropic silk fibroin sponges”, J. BioMed. Mat. Res. A, (2024)
21. C.M. Mao; J. Sampath; J. Pfaendtner, “Molecular Driving Forces in the Self-Association of Silaffin Peptide R5 from MD Simulations”, Chem. Bio. Chem., (2024)
2023
20. B. Wernisch‡; M.A. Otmi‡; E. Beauvais; J. Sampath, “Evolution of Free Volume Elements in Amorphous Polymers Undergoing Uniaxial Deformation: A Molecular Dynamics Simulations Study”, Mol. Sys. Des. & Eng., (2023) [Themed Collection: Emerging Investigators Series]
19. F.P. Evaristo, P. H. Murtha, L. Hall, J. Sampath, “Ionomer Interfacial Behavior from Molecular Dynamics Simulations: Impact of Ion Content on Interfacial Structure and Mixing”, Macromolecules, (2023)
18. M.A. Otmi, F. Willmore, and J. Sampath, “Structure, Dynamics, and Hydrogen Transport in Amorphous Polymers: An Analysis of the Interplay between Free Volume Element Distribution and Local Segmental Dynamics from Molecular Dynamics Simulations”, Macromolecules, (2023)
17. Y. Jia, A. Fernandez, J. Sampath, “PEGylation of Insulin and Lysozyme To Stabilize against Thermal Denaturation: A Molecular Dynamics Simulation Study” J. Phys. Chem. B., (2023) [Virtual Special Issue: Early Career and Emerging Researchers in Physical Chemistry]
2022
16. C.W. Nyambura, J. Sampath, E. Nance, J. Pfaendtner, “Exploring structure and dynamics of the polylactic-co-glycolic acid–polyethylene glycol copolymer and its homopolymer constituents in various solvents using all-atom molecular dynamics”, J. App. Pol. Sci., (2022)
15. M. Zhao, K.J. Lachowski, S. Zhang, S. Alamdari, J. Sampath, P. Mu, C.J. Mundy, J. Pfaendtner, J.J. De Yoreo, C. Chen, L.D. Pozzo, A.L. Ferguson, “Hierarchical Self-Assembly Pathways of Peptoid Helices and Sheets” Biomacromolecules, (2022)
2021
14. C. Jia, S. Xie, W. Zhang, N. Intan, J. Sampath, J. Pfaendtner, H. Lin, “Deconstruction of high-density polyethylene into liquid hydrocarbon fuels and lubricants by hydrogenolysis over Ru Catalyst” Chem Catalysis, 1, 1-19 (2021)
13. S. Alamdari‡, J. Sampath‡, A. Prakash, L.D. Gibson, J. Pfaendtner, “Efficient Sampling of High Energy Free Energy Landscapes: A Review of Parallel Bias Metadynamics”, Foundations of Molecular Modeling and Simulation: Select Papers from FOMMS 2018, Springer (2021)
2020
12. J. Sampath‡, S. Alamdari‡, J. Pfaendtner, “Closing the Gap Between Modeling and Experiments in the Self-assembly of Biomolecules at Interfaces and in Solution”, Chem. Mat., 32, 8043 (2020)
11. M. Zhao, J. Sampath, S. Alamdari, G. Shen, CL. Chen, C.J. Mundy, Jim Pfaendtner, A.L. Ferguson, “A MARTINI-compatible coarse-grained model for the mesoscale simulation of peptoids” J. Phys. Chem. B, 124, 7745 (2020)
10. M. Xue, J. Sampath, R. Gebhart, H.J. Haugen, S.P. Lyngstadaas, J. Pfaendtner, G. P. Drobny, “Studies of dynamic binding of amino acids to TiO2 nanoparticle surfaces by Solution NMR and Molecular Dynamics Simulations”, Langmuir, 36, 10341 (2020)
9. E.L. Buckle, J. Sampath, N. Michael, S.D. Whedon, C.J.A. Leonen, J. Pfaendtner, G.P. Drobny, C. Chatterjee, “Trimethylation of the R5 Silica‐Precipitating Peptide Increases Silica Particle Size by Redirecting Orthosilicate Binding”, Chem. Bio. Chem., 21, 1 (2020)
8. J. Sampath, A.P. Kullman, R.H. Gebhart, G.P. Drobny. J. Pfaendtner, “Molecular Recognition and Specificity of Biomolecules to Titanium Dioxide from MD Simulations”, npj Comp. Mat., 6, 34 (2020)
2019
7. J. Sampath, J.Pfaendtner, “Amphiphilic Peptide Binding on Crystalline vs. Amorphous Silica from MD Simulations”, Mol.Phys., 8, 1 (2019)
6. C.M. Mao, J. Sampath, K.G. Sprenger, G.P. Drobny, J. Pfaendtner, “Molecular Driving Forces in Peptide Adsorption to Metal Oxide Surfaces”, Langmuir, 35, 5911 (2019)
5. E.L. Buckle, A. Prakash, M. Bonomi, J. Sampath, J. Pfaendtner, G.P. Drobny, “A Solid-State NMR and MD Study of the Structure of Statherin Mutant SNa15 on Mineral Surfaces”, J.Am.Chem.Soc., 141, 1998 (2019)
2018
4. J. Sampath, L.M. Hall, “Impact of Ion Content and Electric Field on Mechanical Properties of Coarse-Grained Ionomers”, J.Chem.Phys., 149, 163313 (2018)
3. J. Sampath, L.M. Hall, “Influence of a Nanoparticle on the Structure and Dynamics of Model Ionomer Melts”, Soft Matter, 14, 4621 (2018)
2. J. Sampath, L.M. Hall, “Effect of Neutralization on the Structure and Dynamics of Ionomers from Molecular Dynamics Simulations”, Macromolecules, 51, 626 (2018)
2017
1. J. Sampath, L.M. Hall, “Impact of Ion Aggregate Structure on Ionomer Mechanical Properties from Coarse-Grained Molecular Dynamics Simulations”, J.Chem.Phys., 147, 134901 (2017)
Manuscripts Under Review
1. Yi, R., Hui, M., Kim, J., Otmi, M., ..., Sampath, J., Realff, M., Lively, R., Guo, S., "Fluorine-Rich Poly(Arylene Amine) Membranes for the Separation of Sustainable Fuels and Hydrocarbons", In review, (2024)