Publications

(† denotes equal contributions, * denotes corresponding authors if more than one)

2024

S. Dhamankar†, S. Jiang†, and M. A. Webb. "Accelerating Multicomponent Phase-Coexistence Calculations with Physics-informed Neural Networks." Submitted, 2024
DOI: 10.26434/chemrxiv-2024-rwrd1

S. Jiang and M. A. Webb. "Physics-guided Neural Networks for Transferable Prediction of Polymer Properties." Submitted, 2024
DOI: 10.26434/chemrxiv-2024-ld2k6

Q. M. Gallagher and M. A. Webb. "Data Efficiency of Classification Strategies for Chemical and Materials Design." Submitted, 2024
DOI: 10.26434/chemrxiv-2024-1sspf

H. Zhang, S. M. McGuire, C. Nie, R. D. Priestley, P. M. Chirik, R. A. Register, E. C. Davidson, and M. A. Webb. "Elucidating Rotator Phases in Chemically Recyclable Oligocyclobutanes." Submitted, 2024
DOI: 10.26434/chemrxiv-2024-s1dj5

M. Pérez-Ferreiro, Q. Gallagher, M. A. Webb*, A. Criado*, and J. Mosquera*. "Enhancing Solubility and Recognition Properties of Organic Cages through Post-Assembly Modification: A Surfactant Trap." Chemistry of Materials, 2024, 36, 18, 8920–8928
DOI: 10.1021/acs.chemmater.4c01808

B. E. Ugur, N. J. Caggiano, S. Monson, A. G. Bechtold, Y. Seo, R. K. Prud'homme, R. D. Priestley, and M. A. Webb. "Molecular Interactions Underlying Dissolution Trends in Cannabidiol-Polymer Amorphous Solid Dispersions." Macromolecules, 2024, 57, 17, 8287–8297
DOI: 10.1021/acs.macromol.4c01579

G. Wei, H. Zhang, A. B. Kaplan, Y.-L. Loo, and M. A. Webb. "Effects of Ligand Chemistry on Ion Transport in Two-Dimensional Hybrid Organic-Inorganic Perovskites." Advanced Energy Materials, 2024, 2401087
DOI: 10.1002/aenm.202401087

S. Jiang, A. B. Dieng*, and M. A. Webb*. "Property-Guided Generation of Topologically Complex Polymers Using Variational Autoencoders." npj Computational Materials, 2024, 10, 139
DOI: 10.1038/s41524-024-01328-0

S. Dhamankar and M. A. Webb. "Asymmetry in Polymer-Solvent Interactions Yields Complex Thermoresponsive Behavior." ACS Macro Letters, 2024, 13, 7, 818-825
DOI: 10.1021/acsmacrolett.4c00178

H. Zhang, S. Sundaresan, and M. A. Webb. "Thermodynamic Driving Forces in Contact Electrification between Polymeric Materials." Nature Communications, 2024, 15, 1, 2616
DOI: 10.1038/s41467-024-46932-2

Available data:

H. Zhang, S. Sundaresan, and M. A. Webb*. "Free-energies of Water-ions in Water Droplets on Commodity Polymers." figshare, 2024
DOI: 10.6084/m9.figshare.24217161

Y. An, M. A. Webb*, and W. M. Jacobs*. "Active Learning of the Thermodynamics-Dynamics Tradeoff in Protein Condensates." Science Advances, 2024, 10, 1, eadj2448
DOI: 10.1126/sciadv.adj2448

Available data:

M. A. Webb, W. M. Jacobs, Y. An, W. Oliver. "Thermodynamic and Dynamics Data for Coarse-grained Intrinsically Disordered Proteins Generated by Active Learning". Princeton University 2023
DOI: 10.34770/6tnm-7b56

2023

N. E. Jackson*, B. M. Savoie*, A. Statt*, and M. A. Webb*. "Introduction to Machine Learning for Molecular Simulation." Journal of Chemical Theory and Computation 2023, 19, 14, 4335-4337
DOI: 10.1021/acs.jctc.3c00735

R. A. Patel, S. Colmenares, and M. A. Webb. "Sequence Patterning, Morphology, and Dispersity in Single-Chain Nanoparticles: Insights from Simulation and Machine Learning." ACS Polymers Au 2023, 3, 3, 284-294 (Cover Article)
DOI: 10.1021/acspolymersau.3c00007

Available data:

M. A. Webb, R. A. Patel, S. Colmenares. "Data for Configurations and Characteristics of Simulated Single-Chain Nanoparticles". Princeton University 2023
DOI: 10.34770/a2db-gy35

H. Zhang, S. Sundaresan, and M. A.Webb. "Molecular Dynamics Investigation of Nanoscale Hydro phobicity of Polymer Surfaces: What Makes Water Wet?" The Journal of Physical Chemistry B 2023, 127, 22, 5115-5127 (Cover Article)
DOI: 10.1021/acs.jpcb.3c00616

R. A. Patel and M. A. Webb. "Data-Driven Design of Polymer-Based Biomaterials: High-throughput Simulation, Experimentation, and Machine Learning" ACS Applied Bio Materials 2023
DOI:10.1021/acsabm.2c00962

H. Liang, M. A. Webb, M. Chawathe, D. Bendejacq, and J. J. de Pablo. "Understanding the Structure and Rheology of Galactomannan Solutions with Coarse-Grained Modeling" Macromolecules 2023, 56, 177-187.
DOI: 10.1021/acs.macromol.2c01781

2022

D. Sharon, P. Bennington, M. A. Webb, C. Deng, S. N. Patel, J. J. de Pablo*, and P. F. Nealey*. "Critical Percolation Threshold for Solvation-Site Connectivity in Polymer Electrolyte Mixtures" Macromolecules 2022, 55, 7212-7221
DOI: 10.1021/acs.macromol.2c00988

M. Tamasi^†, R. A. Patel^†, C. H. Borca^†, S. Kosuri^†, H. Mugnier, R. Upadhya, N. S. Murthy, M. A. Webb*, and A. J. Gormley*. "Machine Learning on a Robotic Platform for the Design of Polymer-Protein Hybrids". Advanced Materials 2022, 2201809.

DOI: 10.1002/adma.202201809

Available data:

M. A. Webb, R. A. Patel, C. H. Borca. "Data on Enzyme Activity Retention in glucose oxidase, lipase, and horseradish peroxidase". Princeton University 2022

DOI: 10.34770/h938-nn26

R. A. Patel, C. H. Borca, and M. A. Webb. "Featurization Strategies for Polymer Sequence or Composition Design by Machine Learning". Molecular Systems Design & Engineering 2022, Advance Article.

DOI: 10.1039/D1ME00160D

Available data:

M. A. Webb, R. A. Patel, C. H. Borca. "Data for Coarse-grained Intrinsically Disordered Proteins". Princeton University 2022

DOI: 10.34770/chzn-mj42

S. Kosuri^†, C. H. Borca^†, H. Mugnier^†, M. Tamasi, R. A. Patel, I. Perez, Z. Finkel, R. Schloss, L. Cai, M. L. Yarmush, M. A. Webb*, and A. J. Gormley*. "Machine-assisted Discovery of Chondroitinase ABC Complexes Towards Sustained Neural Regeneration". Advanced Healthcare Materials 2022, 2102101.
DOI: https://doi.org/10.1002/adhm.202102101
Press: Breakthrough Spinal Injury Therapy With Help From AI and Robotics - Medscape - Apr 29, 2022

2021

S. Dhamankar and M. A. Webb. "Chemically Specific Coarse-graining of polymers: Methods and prospects." Journal of Polymer Science 2021, 59 (22), 2613-2643

DOI: 10.1002/pol.20210555

B. Seo, Z.-Y. Lin, Q. Zhao, M. A. Webb, and B. M. Savoie. "Topology Automated Force-Field Interactions (TAFFI): A Framework for Developing Transferable Force-Fields." Journal of Chemical Information and Modeling 2021, 61 (10), 5013-5027
DOI: 10.1021/acs.jcim.1c00491

D. Sharon, P. Bennington, M. A. Webb, C. Deng, J. J. de Pablo, S. N. Patel, and P. F. Nealey. "Molecular Level Differences in Ionic Solvation and Transport Behavior in Homopolymer and Block Copolymer Electrolytes." Journal of the American Chemical Society 2021, 143, 3180-3190
DOI: 10.1021/jacs.0c12538

C. Deng, M. A. Webb, P. Bennington, D. Sharon, P. F. Nealey, S. N. Patel, and J. J. de Pablo. "Role of Molecular Architecture on Ion Transport in Poly(ethylene oxide)-based Polymer Electrolytes." Macromolecules 2021, 54, 2266-2276
DOI: 10.1021/acs.macromol.0c02424

P. Bennington, C. Deng, D. Sharon, M. A. Webb, J. J. de Pablo, P. F. Nealey, and S. N. Patel. "Role of solvation site segmental dynamics on ion transport in ethylene-oxide based side-chain polymer electrolytes." Journal of Materials Chemistry A, 2021, 9 (15), 9937-9951
DOI: 10.1039/D1TA00899D

A. J. Gormley*^† and M. A. Webb*^†. "Machine learning in combinatorial polymer chemistry." Nature Review Materials 2021, 6 (8), 642-644
DOI: 10.1038/s41578-021-00282-3

2020

R. Upadhya, S. Kosuri, M. Tamasi, T. A. Meyer, S. Atta, M. A. Webb, A. J. Gormley. "Automation and Data-Driven Design of Polymer Therapeutics." Advanced Drug Delivery Reviews 2020, 171, 1-28

DOI: 10.1016/j.addr.2020.11.009

M. A. Webb, N. E. Jackson, P. S. Gil, and J. J. de Pablo. "Targeted Design on the Coarse-grained Polymer Genome." Science Advances 2020, 6 (43), eabc6216
DOI: 10.1126/sciadv.abc6216
Press: materialstoday, phys.org

D. Sharon, P. Bennington, M. Dolejsi, M.A. Webb, B. X. Dong, J. J. de Pablo, P. F. Nealey, and S. N. Patel. "Intrinsic Ion Transport Properties of Block Copolymer Electrolytes." ACS Nano 2020, 14 (7), 8902–8914
DOI: 10.1021/acsnano.0c03713

W. Chu^†, M.A. Webb^†, C. Deng, Y. J. Colón, Y. Kambe, S. Krishnan, P. F. Nealey, and J. J. de Pablo. "Understanding Ion Mobility in P2VP/NMP+I- Polymer Electrolytes: A Combined Simulation and Experimental Study." Macromolecules 2020, 53 (8), 2783–2792
DOI: 10.1021/acs.macromol.9b02329

Before 2020

D. L. Eldridge, R. Korol, M. K. Lloyd, A. C. turner, M. A. Webb, T. F. Miller III, and D. A. Stolper. "Comparison of Experimental vs Theoretical Abundances of ¹³CH₃D and ¹²CH₂D₂ for Isotopically Equilibrated Systems from 1 to 500 °C." ACS Earth and Space Chemistry. 2019, 3 (12), 2747-2764
DOI: 10.1021/acsearthspacechem.9b00244

J. J. de Pablo, N. E. Jackson, M. A. Webb, L.-Q. Chen, J. E. Moore, D. Morgan, R. Jacobs, T. Pollock, D. Schlom, E. S. Toberer, J. Analytis, I. Dabo, D. M. DeLongchamp, G. A. Fiete, G. M. Grason, G. Hautier, Y. Mo, K. Rajan, E. J. Reed, E. Rodriguez, V. Stevanovic, J. Suntivich, K. Thornton, and J.-C. Zhao. "New frontiers for the materials genome initiative." npj Computational Materials. 2019, 5 (1), 41
DOI: 10.1038/s41524-019-0173-4

N. E. Jackson^†, M. A. Webb^†, and J. J. de Pablo. "Recent advances in machine learning towards multiscale soft materials design." Current Opinion in Chemical Engineering. 2019, 23, 106-114
DOI: 10.1016/j.coche.2019.03.005

N. E. Jackson, A. S. Bowen, L. W. Antony, M. A. Webb, V. Vishwanath, and J. J. de Pablo. "Electronic structure at coarse-grained resolutions from supervised machine learning." Science Advances. 2019, 5 (3), eaav1190
DOI: 10.1126/sciadv.aav1190
Press: materialstoday, nanowerk

M. A. Webb, J. Y. Delannoy, J. J. de Pablo. "Graph-based approach to systematic molecular coarse-graining." Journal of Chemical Theory and Computation. 2018, 15 (2), 1199-1208
DOI: 10.1021/acs.jctc.8b00920

V. K. Davis, C. M. Bates, K. Omichi, B. M. Savoie, N. Momčilović, Q. Xu, W. J. Wolf, M. A. Webb, K. J. Billings, N. H. Chou, S. Alayoglu, R. K. McKenney, I. M. Darolles, N. G. Nair, A. Hightower, D. Rosenberg, M. Ahmed, C. J. Brooks, T. F. Miller III, R. H. Grubbs, S. C. Jones. "Room-temperature cycling of metal fluoride electrodes: Liquid electrolytes for high-energy fluoride ion cells." Science. 2018, 362 (6419), 1144-1148
DOI: 10.1126/science.aat7070
Press: Yahoo! News, Chemical & Engineering News, CNET

N. E. Jackson, M. A. Webb, and J. J de Pablo. "Layered nested Markov chain Monte Carlo." The Journal of Chemical Physics. 2018, 149 (7), 072326
DOI: 10.1063/1.5030531

M. A. Webb, U. Yamamoto, B. M. Savoie, Z.-G. Wang, and T. F. Miller III. "Globally suppressed dynamics in ion-doped polymers." ACS Macro Letters. 2018, 7 (6), 734-738
DOI: 10.1021/acsmacrolett.8b00237

H. Sidky^†, Y. J. Colón^†, J. Helfferich, B. J. Sikora, C. Bezik, W. Chu, F. Giberti, A. Z Guo, X. Jiang, J. Lequieu, J. Li, J. Moller, M. J Quevillon, M. Rahimi, H. Ramezani-Dakhel, V. S Rathee, D. R. Reid, E. Sevgen, V. Thapar, M. A. Webb, J. K. Whitmer, and J. J. de Pablo. "SSAGES: software suite for advanced general ensemble simulations." The Journal of Chemical Physics. 2018, 148 (4), 044104
DOI: 10.1063/1.5008853
Github: SSAGES

B. M. Savoie, M. A. Webb, T. F. Miller III. "Enhancing cation diffusion and suppressing anion diffusion via Lewis-acidic polymer electrolytes." The Journal of Physical Chemistry Letters. 2017, 8 (3), 641-646
DOI: 10.1021/acs.jpclett.6b02662

M. A. Webb, Y. Wang, B. J. Braams, J. M. Bowman, T. F. Miller III. "Equilibrium clumped-isotope effects in doubly substituted isotopologues of ethane." Geochimica et Cosmochimica Acta. 2017, 197, 14-26
DOI: 10.1016/j.gca.2016.10.001

D. M. Pesko^†, M. A. Webb^†, Y. Jung^†, Q. Zheng, T. F. Miller III, G. W. Coates, and N. P. Balsara. "Universal relationship between conductivity and solvation-site connectivity in ether-based polymer electrolytes." Macromolecules. 2016, 49 (14), 5244-5255
DOI: 10.1021/acs.macromol.6b00851

D. M. Pesko, Y. Jung, A. L. Hasan, M. A. Webb, G. W. Coates, T. F. Miller III, and N. P. Balsara. "Effect of monomer structure on ionic conductivity in a systematic set of polyester electrolytes." Solid State Ionics. 2016, 289, 118-124
DOI: 10.1016/j.ssi.2016.02.020

M. A. Webb, B. M. Savoie, Z.-G. Wang, and T. F. Miller III. "Chemically specific dynamic bond percolation model for ion transport in polymer electrolytes." Macromolecules. 2015, 48 (19), 7346-7358
DOI: 10.1021/acs.macromol.5b01437

M. A. Webb, Y. Jung, D. M. Pesko, B. M. Savoie, U. Yamamoto, G. W. Coates, N. P. Balsara, Z.-G. Wang, and T. F. Miller III. "Systematic computational and experimental investigation of lithium-ion transport mechanisms in polyester-based polymer electrolytes." ACS Central Science. 2015, 1 (4), 198-205
DOI: 10.1021/acscentsci.5b00195

M. A. Webb and T. F. Miller III. "Position-specific and clumped stable isotope studies: comparison of the Urey and path-integral approaches for carbon dioxide, nitrous oxide, methane, and propane." The Journal of Physical Chemistry A. 2014, 118 (2), 467-474
DOI: 10.1021/jp411134v

J. M. Rodgers, M. A. Webb, and B. Smit. "Alcohol solubility in a lipid bilayer: Efficient grand-canonical simulation of an interfacially active molecule." The Journal of Chemical Physics. 2010, 132 (6), 064107
DOI: 10.1063/1.3314289