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


  1. CG Gahan, RC Van Lehn, HE Blackwell, and DM Lynn. “Interactions of bacterial quorum sensing signals with model lipid membranes: Influence of acyl tail structure on multi-scale response.” Langmuir, 202137 (41), 12049-12058. [Link]
  2. A. S. Kelkar, B. C. Dallin, and R. C. Van Lehn. “Identifying nonadditive contributions to the hydrophobicity of chemically heterogeneous surfaces via dual-loop active learning.” ChemRxiv, preprint. [Link]
  3. B. C. Dallin, A. S. Kelkar, and R. C. Van Lehn. “Generalizable features of interfacial water structure predict the hydrophobicity of chemically heterogeneous surfaces.” ChemRxiv, preprint. [Link]
  4. S. Qin, T. Jin, R. C. Van Lehn, and V. M. Zavala. “Predicting critical micelle concentrations for surfactants using graph convolutional neural networks.” Journal of Physical Chemistry B, 2021, 125, 10610-10620. [Link]
  5. P. Zhou, K. L. Sánchez-Rivera, G. W. Huber, and R. C. Van Lehn. “Computational approach for rapidly predicting temperature-dependent polymer solubilities using molecular-scale models.” ChemSusChem, 2021, 14 (9), 4307-4316.  [Link]
  6. K. L. Sánchez-Rivera, P. Zhou, M. S. Kim, L. D. González Chávez, S. Grey, K. Nelson, S-C. Wang, I. Hermans, V. M. Zavala, R.C. Van Lehn, and G. W. Huber. “Reducing antisolvent use in the STRAP process by enabling temperature-controlled polymer dissolution and precipitation for the recycling of multilayer plastic films.” ChemSusChem, 2021, 14 (9), 4317-4329. [Link]
  7. C. G. Gahan, S. J. Patel, L. M. Chen, D. E. Manson, Z. J. Ehmer, H. E. Blackwell, R. C. Van Lehn, and D. M. Lynn. “Bacterial quorum sensing signals promote large-scale remodeling of lipid membranes.” Langmuir, 2021, 35 (30), 9120-9136. [Link]
  8. S. J. Patel and R. C. Van Lehn. “Analysis of charged peptide loop-flipping across a lipid bilayer using the string method with swarms-of-trajectories.” Journal of Physical Chemistry B, 2021, 125 (22), 5862-5873. [Link][Data]
  9. C. A. Lochbaum, A. K. Chew, X. Zhang, V. M. Rotello, R. C. Van Lehn, and J. A. Pedersen. “The lipophilicity of cationic ligands promotes irreversible adsorption of nanoparticles to lipid bilayers.” ACS Nano, 2021, 15, 6562-6572. [Link]
  10. A. K. Chew, B. C. Dallin, and R. C. Van Lehn. “The interplay of ligand properties and core size dictates the hydrophobicity of monolayer-protected gold nanoparticles.” ACS Nano, 2021, 15 (3), 4534-4545. [Link]
  11. B. M. Hoover, Z. Shen, C. G. Gahan, D. M. Lynn, R. C. Van Lehn, and R. M. Murphy. “Membrane remodeling and simulation of aggregation following alpha-synuclein adsorption to phosphatidylserine vesicles.” Journal of Physical Chemistry B, 2021, 125 (6), 1582-1594. [Link]
  12. T. Jin, S. J. Patel, and R. C. Van Lehn. “Molecular simulations of lipid membrane partitioning and translocation by bacterial quorum sensing modulators.” PLoS ONE, 2021, 16:2, e0246187. [Link][Data]


  1. T. W. Walker, N. Frelka, Z. Shen, A. K. Chew, J. Bannick, S. Grey, J. A. Dumesic, R. C. Van Lehn, and G. W. Huber. “Recycling of multilayer plastic packaging materials by solvent-targeted recovery and precipitation.” Science Advances, 2020, 6 (47), eaba7599. [Link][Data]
  2. 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.” Chemical Science, 2o20, 11, 12464-12476. [Link] [Data]
  3. A. S. Kelkar, B. C. Dallin, and R. C. Van Lehn. “Predicting Interfacial Hydrophobicity by Learning Spatiotemporal Features of Interfacial Water Structure: Combining Molecular Dynamics Simulations with Convolutional Neural Networks.” Journal of Physical Chemistry B, 2020, 124 (41), 9103-9114. [Link][Data][Scripts]
  4. J. K. Sheavly and R. C. Van Lehn. “Bilayer-mediated Assembly of Cationic Nanoparticles Adsorbed to Lipid Bilayers: Insights from Molecular Simulations.” AIChE Journal, 2020, 66 (12), e16993. [Link]
  5. 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]
  6. 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, 63, 649-663. [Link]
  7. 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 202059 (16), 7755-7764 . [Link]
  8. 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]
  9. 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 2020, 5, 304-316. [Link]


  1. 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]
  2. 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]
  3. 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 20197(439). [Link]
  4. 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 201935(6), 2078-2088. [Link][Data]
  5. 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 201911, 2767. [Link]
  6. 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]


  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][Data]
  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 2018122(45), 26288-26297. [Link][Data]
  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 201811, 617-628. [Link][Data]


  1. H. Yeon, C. Wang, R. C. Van Lehn, and N. L. Abbott. “Influence of order within nonpolar monolayers on hydrophobic interactions.” Langmuir 201733, 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 201713, 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]


  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]


  1. R. C. Van Lehn, B. Zhang, and T. F. Miller III. “Regulation of multispanning membrane protein topology by post-translational annealing.” eLife 20154, 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 201511, 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 2014118, 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 20145, 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 2014118, 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 201410, 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 2013117, 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 201329, 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 20117, 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 2011135, 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]