Research

Charge transport in conductive polymers

some thing
Investigating electron (hole) transfer in conductive polymers and charge structure coupling in conductive soft matter. The long-term goal is to design charge-structure coupling for efficient soft electronics devices and memristors for neuromorphic computing, and intelligent soft materials (artificial brain) that can efficiently process information.
We investigate these systems by employing Monte Carlo and molecular dynamics simulations, combined with new algorithm development for charge transfer within classical MD simulations. Moreover, we develop methods that incorporate hydrodynamic interactions with coarse-grained models of charged molecules and soft materials.

Lipid nanoparticle self-assembly and growth. We strive to understand the kinetics of RNA-lipid nanoparticle self-assembly, how to kinetically control the particle size and minimize polydispersity. We mainly employ analytical kinetic theory, kinetic Monte Carlo and molecular dynamics simulations. Ongoing collaboration with the group of Hai-Quan Mao.

Charge regulation of polyelectrolytes, nanoparticles and nanochannels

some thing

We are investigaing charge-structure coupling in nanoparticles and polyelectrolytes for designing e.g. nano-actuators for soft robotics. Nanoparticles, polyelectrolytes and biomolecules in solution acquire charge through the dissociation or association of surface groups. Thus, a proper description of their electrostatic interactions requires sampling of protonation states and the use of charge-regulating boundary conditions rather than the commonly employed constant-charge approximation. We provide an open-source implementation of the charge-regulation solver for the LAMMPS molecular dynamics package.

  • Collapse and expansion kinetics of a single polyelectrolyte chain with hydrodynamic interactions, J. Yuan and T. Curk, preprint
  • Dissipative particle dynamics for coarse-grained models , T. Curk, preprint
  • Charge-regulation effects in nanoparticle self-assembly, T. Curk and E. Luijten, Phys. Rev. Lett. 126, 38003 (2021) [Editor’s Suggestion]
  • Accelerated simulation method for charge regulation effects T. Curk, J. Yuan and E. Luijten, J. Chem. Phys. 156 (2022)

    • Optimal packing of polymers (DNA) in viral capsids.

    some thing

    The packing of DNA and dsRNA is crucial in viral assembly and DNA delivery. Using analytical calculations and MD simulations we show that DNA spontanously forms an ordering mosaic of multiple homogeneously ordered domains. We observe concentric spools, topological links and spool-nematic ordering.

  • Spool-nematic ordering of DNA and dsRNA in viral capsids, J. D. Farrell, J. Dobnikar, R. Podgornik, T. Curk, preprint
  • Spontaneous domain formation in spherically-confined elastic filaments, T. Curk*, J. D. Farrell*, J. Dobnikar, R. Podgornik, Phys. Rev. Lett. 123, 047801 (2019)

    • Designing superselective targeting in multivalent polymers

    some thing

    We rationalized design rules for super-selective targeting using multivalent polymers and particles, in collaboration with experimental groups of Dr. Galina Dubacheva at ENS Paris-Saclay and Prof. Ralf Richter at Leeds. We have also improved the sequence design of nucleotide probes for pathogen genome detection. Currently, our focus is on understanding the kinetics of multivalent interactions to design selective drug delivery vehicles for cell membrane targeting.

  • Desiging multivalent co-polymer for Selective targeting of multicomponent surfaces, V. Ravnik, U. Bren, and T. Curk, preprint
    • Determinants of Superselectivity - Practical Concepts for Application in Biology and Medicine, G. V. Dubacheva, T. Curk, and R. P. Richter, Acc. Chem. Res. 56, (2023)
  • Computational design of probes to detect bacterial genomes by multivalent binding, T. Curk, et al, and Rosalind J. Allen, Proc. Nat. Acad. Sci. 117, 8719 (2020)
  • Designing multivalent probes for tunable superselective targeting
    G. V. Dubacheva, T. Curk, R. Auzly-Velty, D. Frenkel, and R. P. Richter
    Proc. Natl. Acad. Sci. U.S.A. 112, 5579–5584 (2015)

    • Designing multivalent interactions

    some thing

    We investigate interactions between nanoparticles and multicomponent membranes and membrane trafficking. We also show the effects of intrinsic curvature of receptors, and uncover how multivalent DNA--peptide aggregates can trigger immune response via activation of TLR9, leading to autoimmune disorders. Current focus is on investigating how tuning the receptor--receptor interactions in the membrane can be used to control endocytosis.

  • Controling endocytosis via receptor--receptor interactions
    Jojo Xie, J. Dobnikar, D. Frenkel, and T. Curk
    preprint
  • Optimal multivalent targeting of membranes with many distinct receptors
    T. Curk, J. Dobnikar, and D. Frenkel
    Proc. Natl. Acad. Sci. U.S.A. 114, 7210–7215 (2017)
  • Controlling cargo trafficking in multicomponent membranes
    T. Curk P. Wirnsberger, J. Dobnikar, D. Frenkel, and A. Šarić
    Nano Lett. 18, 9 (2018) [front cover]
  • Liquid-crystalline ordering of antimicrobial peptide-DNA complexes controls TLR9 activation
    N. W. Schmidt*, F. Jin*, R. Lande*, T. Curk*, W. Xian, C. Lee, L. Frasca, D. Frenkel, J. Dobnikar, M. Gilliet, and G. C. L. Wong
    Nature Materials 14, 696–700 (2015)