| Generative models for molecular discovery: Recent advances and challenges C Bilodeau, W Jin, T Jaakkola, R Barzilay, KF Jensen Wiley Interdisciplinary Reviews: Computational Molecular Science 12 (5), e1608, 2022 | 147 | 2022 |
| Predicting small molecule transfer free energies by combining molecular dynamics simulations and deep learning WFD Bennett, S He, CL Bilodeau, D Jones, D Sun, H Kim, JE Allen, ... Journal of Chemical Information and Modeling 60 (11), 5375-5381, 2020 | 43 | 2020 |
| Toward in silico CMC: An industrial collaborative approach to model‐based process development D Roush, D Asthagiri, DK Babi, S Benner, C Bilodeau, G Carta, P Ernst, ... Biotechnology and bioengineering 117 (12), 3986-4000, 2020 | 29 | 2020 |
| Ion solvation and transport in narrow carbon nanotubes: Effects of polarizability, cation− π interaction, and confinement F Aydin, A Moradzadeh, CL Bilodeau, EY Lau, E Schwegler, NR Aluru, ... Journal of Chemical Theory and Computation 17 (3), 1596-1605, 2021 | 26 | 2021 |
| Fast permeation of small ions in carbon nanotubes SF Buchsbaum, ML Jue, AM Sawvel, C Chen, ER Meshot, SJ Park, ... Advanced Science 8 (3), 2001802, 2021 | 21 | 2021 |
| Identification of preferred multimodal ligand‐binding regions on IgG1 FC using nuclear magnetic resonance and molecular dynamics simulations RB Gudhka, CL Bilodeau, SA McCallum, MA McCoy, DJ Roush, ... Biotechnology and Bioengineering 118 (2), 809-822, 2021 | 15 | 2021 |
| Atomistic characterization of gramicidin channel formation D Sun, S He, WFD Bennett, CL Bilodeau, OS Andersen, FC Lightstone, ... Journal of Chemical Theory and Computation 17 (1), 7-12, 2020 | 14 | 2020 |
| Autonomous, multiproperty-driven molecular discovery: From predictions to measurements and back BA Koscher, RB Canty, MA McDonald, KP Greenman, CJ McGill, ... Science 382 (6677), eadi1407, 2023 | 13 | 2023 |
| Formation of ligand clusters on multimodal chromatographic surfaces CL Bilodeau, EY Lau, D Roush, S Garde, SM Cramer Langmuir 35 (51), 16770-16779, 2019 | 13 | 2019 |
| Machine learning for predicting the viscosity of binary liquid mixtures C Bilodeau, A Kazakov, S Mukhopadhyay, J Emerson, T Kalantar, ... Chemical Engineering Journal 464, 142454, 2023 | 11 | 2023 |
| Generating molecules with optimized aqueous solubility using iterative graph translation C Bilodeau, W Jin, H Xu, JA Emerson, S Mukhopadhyay, TH Kalantar, ... Reaction Chemistry & Engineering 7 (2), 297-309, 2022 | 9 | 2022 |
| Conformational equilibria of multimodal chromatography ligands in water and bound to protein surfaces CL Bilodeau, EY Lau, SM Cramer, S Garde The Journal of Physical Chemistry B 123 (23), 4833-4843, 2019 | 9 | 2019 |
| Probing IgG1 FC–Multimodal Nanoparticle Interactions: A Combined Nuclear Magnetic Resonance and Molecular Dynamics Simulations Approach RB Gudhka, M Vats, CL Bilodeau, SA McCallum, MA McCoy, DJ Roush, ... Langmuir 37 (41), 12188-12203, 2021 | 8 | 2021 |
| Wiley Interdiscip C Bilodeau, W Jin, T Jaakkola, R Barzilay, KF Jensen Rev.: Comput. Mol. Sci 12, e1608, 2022 | 7 | 2022 |
| Quantifying orthogonality and separability: A method for optimizing resin selection and design CL Bilodeau, NA Vecchiarello, S Altern, SM Cramer Journal of Chromatography A 1628, 461429, 2020 | 7 | 2020 |
| The role of ligand–ligand interactions in multimodal ligand conformational equilibria and surface pattern formation CL Bilodeau, EY Lau, SM Cramer, S Garde Langmuir 36 (31), 9054-9063, 2020 | 4 | 2020 |
| Behavior of Water Near Multimodal Chromatography Ligands and Its Consequences for Modulating Protein–Ligand Interactions CL Bilodeau, EY Lau, DJ Roush, MA Snyder, SM Cramer The Journal of Physical Chemistry B 125 (23), 6112-6120, 2021 | 3 | 2021 |
| The Effects of Ligand Structure on Protein-Multimodal Ligand Interactions C Bilodeau, EY Lau, S Cramer, S Garde Biophysical Journal 116 (3), 477a, 2019 | 1 | 2019 |
| Effect of Monovalent Cations on the Structure and Dynamics of Multimodal Chromatographic Surfaces SC Lau, CL Bilodeau Langmuir, 2024 | | 2024 |
| Understanding Protein Surface Properties Via Representation Learning C Bilodeau, E Baum, D Garzon 2023 AIChE Annual Meeting, 2023 | | 2023 |
