Publications

2021

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". Submitted.

S. Dhamankar and M. A. Webb. "Chemically Specific Coarse-graining of polymers: Methods and prospects." Journal of Polymer Science 2021

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 2021XXX, XXXX-XXXX
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
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: materialstodayphys.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 202014 (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. 20193 (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: materialstodaynanowerk
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." Science2018, 362 (6419), 1144-1148
DOI: 10.1126/science.aat7070
Press: Yahoo! NewsChemical & Engineering NewsCNET
N. E. Jackson, M. A. Webb, and J. J de Pablo. "Layered nested Markov chain Monte Carlo." The Journal of Chemical Physics2018149 (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 Letters20178 (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 Acta2017197, 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." Macromolecules2016, 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 Ionics2016289, 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 Science2015, 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 A2014, 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