| Surface chemical heterogeneity modulates silica surface hydration AM Schrader, JI Monroe, R Sheil, HA Dobbs, TJ Keller, Y Li, S Jain, ... Proceedings of the National Academy of Sciences 115 (12), 2890-2895, 2018 | 146 | 2018 |
| Water structure and properties at hydrophilic and hydrophobic surfaces J Monroe, M Barry, A DeStefano, P Aydogan Gokturk, S Jiao, ... Annual Review of Chemical and Biomolecular Engineering 11 (1), 523-557, 2020 | 74 | 2020 |
| Converging free energies of binding in cucurbit [7] uril and octa-acid host–guest systems from SAMPL4 using expanded ensemble simulations JI Monroe, MR Shirts Journal of computer-aided molecular design 28, 401-415, 2014 | 57 | 2014 |
| Computational discovery of chemically patterned surfaces that effect unique hydration water dynamics JI Monroe, MS Shell Proceedings of the National Academy of Sciences 115 (32), 8093-8098, 2018 | 56 | 2018 |
| Unraveling hydrophobic interactions at the molecular scale using force spectroscopy and molecular dynamics simulations P Stock, JI Monroe, T Utzig, DJ Smith, MS Shell, M Valtiner Acs Nano 11 (3), 2586-2597, 2017 | 49 | 2017 |
| Affinity of small-molecule solutes to hydrophobic, hydrophilic, and chemically patterned interfaces in aqueous solution JI Monroe, S Jiao, RJ Davis, D Robinson Brown, LE Katz, MS Shell Proceedings of the National Academy of Sciences 118 (1), e2020205118, 2021 | 32 | 2021 |
| Evidence for entropically controlled interfacial hydration in mesoporous organosilicas H Moon, RP Collanton, JI Monroe, TM Casey, MS Shell, S Han, SL Scott Journal of the American Chemical Society 144 (4), 1766-1777, 2022 | 27 | 2022 |
| Decoding signatures of structure, bulk thermodynamics, and solvation in three-body angle distributions of rigid water models JI Monroe, MS Shell The Journal of Chemical Physics 151 (9), 2019 | 24 | 2019 |
| Are amber force fields and implicit solvation models additive? A folding study with a balanced peptide test set MK Robinson, JI Monroe, MS Shell Journal of Chemical Theory and Computation 12 (11), 5631-5642, 2016 | 24 | 2016 |
| Extrapolation and interpolation strategies for efficiently estimating structural observables as a function of temperature and density JI Monroe, HW Hatch, NA Mahynski, MS Shell, VK Shen The Journal of Chemical Physics 153 (14), 144101, 2020 | 15 | 2020 |
| Quantifying Polypeptoid Conformational Landscapes through Integrated Experiment and Simulation S Jiao, A DeStefano, JI Monroe, M Barry, N Sherck, T Casey, ... Macromolecules 54 (11), 5011-5021, 2021 | 13 | 2021 |
| Performing solvation free energy calculations in LAMMPS using the decoupling approach V Khanna, JI Monroe, MF Doherty, B Peters Journal of Computer-Aided Molecular Design 34, 641-646, 2020 | 13 | 2020 |
| Learning efficient, collective Monte Carlo moves with variational autoencoders JI Monroe, VK Shen Journal of Chemical Theory and Computation 18 (6), 3622-3636, 2022 | 11 | 2022 |
| Best Practices for Foundations in Molecular Simulations [Article v1. 0] S Prasad, DL Mobley, E Braun, HB Mayes, JI Monroe, DM Zuckerman Living Journal of Computational Molecular Science 1, 1-28, 2018 | 5 | 2018 |
| Investigating the mutation resistance of nonnucleoside inhibitors of HIV‐RT using multiple microsecond atomistic simulations JI Monroe, WG El‐Nahal, MR Shirts Proteins: Structure, Function, and Bioinformatics 82 (1), 130-144, 2014 | 5 | 2014 |
| Leveraging uncertainty estimates and derivative information in Gaussian process regression for efficient collection and use of molecular simulation data JI Monroe, WP Krekelberg, A McDannald, VK Shen The Journal of Chemical Physics 158 (16), 2023 | 1 | 2023 |
| Grand challenges in membrane transport, modeling and simulation JI Monroe, C Thamaraiselvan, SR Wickramasinghe Frontiers in Membrane Science and Technology 2, 1357625, 2024 | | 2024 |
| Classification and authentication of materials using prompt gamma ray activation analysis NA Mahynski, JI Monroe, DA Sheen, RL Paul, HH Chen-Mayer, VK Shen Journal of Radioanalytical and Nuclear Chemistry 332 (8), 3259-3271, 2023 | | 2023 |
| Systematic control of collective variables learned from variational autoencoders JI Monroe, VK Shen The Journal of Chemical Physics 157 (9), 094116, 2022 | | 2022 |
| A Molecular-Scale Investigation of Water’s Response to Interfaces: Towards Rational Design of Water-Mediated Interactions JI Monroe University of California, Santa Barbara, 2019 | | 2019 |
