| pysimm: A python package for simulation of molecular systems ME Fortunato, CM Colina SoftwareX 6, 7-12, 2017 | 62 | 2017 |
| Data augmentation and pretraining for template-based retrosynthetic prediction in computer-aided synthesis planning ME Fortunato, CW Coley, BC Barnes, KF Jensen Journal of chemical information and modeling 60 (7), 3398-3407, 2020 | 61 | 2020 |
| Evaluating and clustering retrosynthesis pathways with learned strategy Y Mo, Y Guan, P Verma, J Guo, ME Fortunato, Z Lu, CW Coley, KF Jensen Chemical science 12 (4), 1469-1478, 2021 | 49 | 2021 |
| Uncertainties in the predictions of thermo-physical properties of thermoplastic polymers via molecular dynamics L Alzate-Vargas, ME Fortunato, B Haley, C Li, CM Colina, A Strachan Modelling and Simulation in Materials Science and Engineering 26 (6), 065007, 2018 | 29 | 2018 |
| Predicting in vivo compound brain penetration using multi-task graph neural networks S Hamzic, R Lewis, S Desrayaud, C Soylu, M Fortunato, G Gerebtzoff, ... Journal of chemical information and modeling 62 (13), 3180-3190, 2022 | 16 | 2022 |
| Effects of galactosylation in immunoglobulin G from all-atom molecular dynamics simulations ME Fortunato, CM Colina The Journal of Physical Chemistry B 118 (33), 9844-9851, 2014 | 12 | 2014 |
| Update 0.2 to “pysimm: a Python package for simulation of molecular systems” AG Demidov, ME Fortunato, CM Colina SoftwareX 7, 70-73, 2018 | 11 | 2018 |
| Machine learned prediction of reaction template applicability for data-driven retrosynthetic predictions of energetic materials ME Fortunato, CW Coley, BC Barnes, KF Jensen AIP Conference Proceedings 2272 (1), 2020 | 8 | 2020 |
| Update 1.1 to “pysimm: a Python package for simulation of molecular systems”,(PII: S2352711016300395) AG Demidov, BLA Perera, ME Fortunato, S Lin, CM Colina SoftwareX 15, 100749, 2021 | 6 | 2021 |
| Pre-and Post-Processing Tools to Create and Characterize Particle-Based Composite Model Structures ME Fortunato, J Mattson, DE Taylor, JP Larentzos, JK Brennan US Army Research Laboratory, 2017 | 3 | 2017 |
| Introduction to in silico synthesis of polymers via PySIMM [Article v1. 0] AG Demidov, BLA Perera, ME Fortunato, S Lin, C Colina Living Journal of Computational Molecular Science 4 (1), 1561-1561, 2022 | 1 | 2022 |
| An All-Atomistic Molecular Dynamics Study to Determine the Structural Importance of Disulfide Bonds in Immunoglobulin G and Bovine Serum Albumin. A Mathavan, A Mathavan, ME Fortunato, CM Colina American Journal of Undergraduate Research 15 (1), 2018 | 1 | 2018 |
| Reactivities of acrylamide warheads toward cysteine targets: a QM/ML approach to covalent inhibitor design AD Danilack, CJ Dickson, C Soylu, M Fortunato, S Rodde, H Munkler, ... Journal of Computer-Aided Molecular Design 38 (1), 21, 2024 | | 2024 |
| Computer‐aided evaluation and exploration of chemical spaces constrained by reaction pathways I Levin, ME Fortunato, KL Tan, CW Coley AIChE journal 69 (12), e18234, 2023 | | 2023 |
| Data-Driven Retrosynthetic Predictions for Energetic Materials (symp) M Fortunato, C Coley, B Barnes, I Schweigert, A Beste, K Jensen Bulletin of the American Physical Society 64, 2019 | | 2019 |
| Developing Software to Assess the Viability of Molecular Mechanics Force Fields for the Prediction of Polymer Properties ME Fortunato University of Florida, 2018 | | 2018 |
| Sorption-Relaxation Behavior in Polymers of Intrinsic Microporisity during Gas Separation from Molecular Simulations G Kupgan, ME Fortunato, A Demidov, C Colina 2017 AIChE Annual Meeting, 2017 | | 2017 |
| Using Python to Standardize and Format Input to Popular Molecular Simulation Software C Colina, ME Fortunato 2017 AIChE Annual Meeting, 2017 | | 2017 |
| Uncertainties of Parameters to Predictions of Polymer Properties by Molecular Simulations L ALZATE-VARGAS, C LI, B HALEY, M FORTUNATO, C COLINA, ... Proceedings of the American Society for Composites — Thirty-second …, 2017 | | 2017 |
| Immunoglobulin G: Solution Dynamics, Carbohydrate Structure, and Self-association From Atomistic and Coarse-grained Simulations ME Fortunato | | 2015 |
