Van Lehn Group
Molecular Simulations of Synthetic and Biological Soft Materials

Publications

Publications are listed below below; please also see the profile on Google Scholar. * indicates equal contributions.

2020

  1. C. G. Gahan*, S. J. Patel*, M. E. Boursier, K. E. Nyffeler, J. Jennings, N. L. Abbott, H. E. Blackwell, R. C. Van Lehn, D. M. Lynn. “Gram-negative bacterial quorum sensing signals self-assemble in aqueous media to form micelles and vesicles: an integrated experimental and molecular dynamics study.” Journal of Physical Chemistry B 2020, 124 (18), 3616-3628. [Link]
  2. T. W. Walker*, A. K. Chew*, R. C. Van Lehn,  J. A. Dumesic, and G. W. Huber. “Rational design of mixed solvent systems for acid-catalyzed biomass conversion processes using a combined experimental, molecular dynamics and machine learning approach.” Topics in Catalysis 2020. [Link]
  3. Z. Shen and R. C. Van Lehn. “Solvent selection for the separation of lignin-derived monomers using the Conductor-like Screening Model for Real Solvents.” Industrial & Engineering Chemistry Research 2020, 59 (16), 7755-7764 . [Link]
  4. A. K. Chew*, T. W. Walker*, Z. Shen, B. Demir, L. Witteman, J. Euclide, G. W. Huber, J. A. Dumesic, and R. C. Van Lehn. “Effect of mixed-solvent environments on the selectivity of acid-catalyzed dehydration reactions.” ACS Catalysis 2020, 10, 1679-1691. [Link]

2019

  1. A. K. Chew, S. Jiang, W. Zhang, V. M. Zavala, and R. C. Van Lehn. “Fast predictions of liquid-phase acid-catalyzed reaction rates using molecular dynamics and convolutional neural networks.” ChemRxiv Preprint. [Link]
  2. J. K. Sheavly, J. I. Gold, M. Mavrikakis, and R. C. Van Lehn. “Molecular Simulations of Analyte Partitioning and Diffusion in Liquid Crystal Sensors.” Molecular Systems Design & Engineering 2019. [Link]
  3. J. H. Dwyer, Z. Shen, K. R. Jinkins, W. Wei, M. S. Arnold, R. C. Van Lehn, and P. Gopalan. “Solvent-Mediated Affinity of Polymer-Wrapped Single-Walled Carbon Nanotubes for Chemically Modified Surfaces.” Langmuir 2019, 35, 12492-12500. [Link]
  4. B. C. Dallin and R. C. Van Lehn. “Spatially Heterogenous Water Properties at Disordered Surfaces Decrease the Hydrophobicity of Nonpolar Self-Assembled Monolayers.” Journal of Physical Chemical Letters 2019, 10, 3991-3997. [Link]
  5. A. K. Chew and R. C. Van Lehn. “Quantifying the Stability of the Hydronium Ion in Organic Solvents With Molecular Dynamics Simulations.” Frontiers in Chemistry 2019, 7(439). [Link]
  6. B. C. Dallin, H. Yeon, A. R. Ostwalt, N. L. Abbott, and R. C. Van Lehn. “Molecular Order Affects Interfacial Water Structure and Temperature-Dependent Hydrophobic Interactions between Nonpolar Self-Assembled Monolayers.” Langmuir 2019, 35(6), 2078-2088. [Link][Data]
  7. J. K. Sheavly, J. A. Pedersen, and R. C. Van Lehn. “Curvature-Driven Adsorption of Cationic Nanoparticles to Phase Boundaries in Multicomponent Lipid Bilayers.” Nanoscale 2019, 11, 2767. [Link]
  8. R. C. Van Lehn and A. Alexander-Katz. “Energy Landscape for the Insertion of Amphiphilic Nanoparticles into Lipid Membranes: A Computational Study.” PLoS ONE 2019, 14(1), e0209492. [Link][Data]

2018

  1. S. J. Patel and R. C. Van Lehn. “Characterizing the Molecular Mechanisms for Flipping Charged Peptide Flanking Loops across a Lipid Bilayer.” The Journal of Physical Chemistry B 2018, 122(45), 10337-10348. [Link]
  2. A. K. Chew and R. C. Van Lehn. “Effect of Core Morphology on the Structural Asymmetry of Alkanethiol Monolayer-Protected Gold Nanoparticles.” The Journal of Physical Chemistry C 2018, 122(45), 26288-26297. [Link]
  3. M. Werner, T. Auth, P. A. Beales, J. B. Fleury, F. Hook, H. Kress, R. C. Van Lehn, M. Muller, E. P. Petrov, L. Sarkisov, J-U. Sommer, V. A. Baulin. “Nanomaterial interactions with biomembranes: Bridging the gap between soft matter models and biological context.” Biointerphases 2018, 028501. [Link]
  4. A. Alexander-Katz and R. C. Van Lehn. “Perspective: Random copolymers that protect proteins.” Science 2018, 359. [Link]
  5. P. U. Atukorale, D. S. Yun, R. C. Van Lehn, R. P. Carney, A. Bekdemir, P. H. Silva, A. Alexander-Katz, F. Stellacci, and D. J. Irvine. “Structure-property relationships of amphiphilic nanoparticles that penetrate or fuse lipid membranes.” Bioconjugate Chemistry 2018, 29, 1131-1140.  [Link]
  6. T. W. Walker*, A. K. Chew*, H, Li, B. Demir, Z. C. Zhang, G. Huber, R. C. Van Lehn, and J. Dumesic. “Universal kinetic solvent effects in acid-catalyzed reactions of biomass-derived oxygenates.” Energy & Environmental Science 2018, 11, 617-628. [Link][Data]

2017

  1. H. Yeon, C. Wang, R. C. Van Lehn, and N. L. Abbott. “Influence of order within nonpolar monolayers on hydrophobic interactions.” Langmuir 2017, 33, 4628. [Link]
  2. M. J. M. Niesen, C. Y. Wang, R. C. Van Lehn, and T. F. Miller III. “Structurally detailed coarse-grained model for Sec-facilitated co-translational protein translocation and membrane integration.” PLoS Computational Biology 2017, 13, e1005427. [Link]
  3. R. C. Van Lehn and A. Alexander-Katz. “Grafting charged species to membrane-embedded scaffolds dramatically increases the rate of bilayer flipping.” ACS Central Science 2017, 3, 186. [Link]

2016

  1. M. Tahir*, R. C. Van Lehn*, S. H. Choi, and A. Alexander-Katz. “Solvent-exposed lipid tail protrusions depend on lipid membrane composition and curvature.” BBA Biomembranes 2016, 1858, 1207. [Link]

2010-2015

  1. R. C. Van Lehn, B. Zhang, and T. F. Miller III. “Regulation of multispanning membrane protein topology by post-translational annealing.” eLife 2015, 4, e08697. [Link]
  2. R. C. Van Lehn and A. Alexander-Katz. “Pathway for insertion of amphiphilic nanoparticles into defect-free lipid bilayers from atomistic molecular dynamics simulations.” Soft Matter 2015, 11, 3165. [Link]
  3. R. C. Van Lehn and A. Alexander-Katz. “Membrane-embedded nanoparticles induce lipid rearrangements similar to those exhibited by biological membrane proteins.” The Journal of Physical Chemistry B 2014, 118, 12586. [Link]
  4. R. C. Van Lehn*, M. Ricci*, P. H. J. Silva, P. Andreozzi, J. Reguera, K. Voïtchovsky, F. Stellacci, and A. Alexander-Katz. “Lipid tail protrusions mediate the insertion of nanoparticles into model cell membranes.” Nature Communications 2014, 5, 4482. [Link]
  5. R. C. Van Lehn and A. Alexander-Katz, “Fusion of ligand-coated nanoparticles with lipid bilayers: Effect of ligand flexibility.”  Journal of Physical Chemistry A 2014, 118, 5848. [Link]
  6. R. C. Van Lehn and A. Alexander-Katz, “Free energy change for insertion of charged, monolayer-protected nanoparticles into lipid bilayers.”  Soft Matter 2014, 10, 648. [Link]
  7. R. C. Van Lehn and A. Alexander-Katz, “Structure of mixed-monolayer-protected gold nanoparticles in aqueous salt solution from atomistic molecular dynamics simulations.” Journal of Physical Chemistry C 2013, 117, 20104. [Link]
  8. R. C. Van Lehn, P. U. Atukorale, R. P. Carney, Y-S Yang, F. Stellacci, D. J. Irvine, and A. Alexander-Katz, “Effect of particle diameter and surface composition on the spontaneous fusion of monolayer-protected gold nanoparticles with lipid bilayers.” Nano Letters 2013, 13, 4060. [Link]
  9. R. C. Van Lehn and A. Alexander-Katz, “Ligand-mediated short-range attraction drives aggregation of charged monolayer-protected gold nanoparticles.” Langmuir 2013, 29, 8788. [Link]
  10. R. C. Van Lehn and A. Alexander-Katz, “Penetration of lipid bilayers by nanoparticles with environmentally-responsive surfaces: simulations and theory.” Soft Matter 2011, 7, 11392. [Link]
  11. R. C. Van Lehn and A. Alexander-Katz, “Lateral phase separation of mixed polymer brushes physisorbed on planar substrates.” Journal of Chemical Physics 2011, 135, 141106. [Link]
  12. R. C. Van Lehn, C. E. Sing, H. Chen, and A. Alexander-Katz. “Multidimensional targeting: using physical and chemical forces in unison.” Current Pharmaceutical Biotechnology 2010, 11, 320. [Link]