Advances and challenges in modeling solvated reaction mechanisms for renewable fuels and chemicals Y Basdogan, AM Maldonado, JA Keith Wiley Interdisciplinary Reviews: Computational Molecular Science 10 (2), e1446, 2020 | 57* | 2020 |
Quantifying Uncertainties in Solvation Procedures for Modeling Aqueous Phase Reaction Mechanisms AM Maldonado, S Hagiwara, TH Choi, F Eckert, K Schwarz, ... The Journal of Physical Chemistry A 125 (1), 154-164, 2021 | 28 | 2021 |
First-principles modeling of chemistry in mixed solvents: Where to go from here? AM Maldonado, Y Basdogan, JT Berryman, SB Rempe, JA Keith The Journal of Chemical Physics 152 (13), 2020 | 16 | 2020 |
Evaluating quantum alchemy of atoms with thermodynamic cycles: Beyond ground electronic states EA Eikey, AM Maldonado, CD Griego, GF von Rudorff, JA Keith The Journal of Chemical Physics 156 (6), 064106, 2022 | 8 | 2022 |
From byte to bench to bedside: molecular dynamics simulations and drug discovery M Ahmed, AM Maldonado, JD Durrant BMC biology 21 (1), 299, 2023 | 6 | 2023 |
Modeling molecular ensembles with gradient-domain machine learning force fields AM Maldonado, I Poltavsky, V Vassilev-Galindo, A Tkatchenko, JA Keith Digital Discovery 2 (3), 871-880, 2023 | 5 | 2023 |
Computationally guided searches for efficient catalysts through chemical/materials space: Progress and outlook CD Griego, AM Maldonado, L Zhao, B Zulueta, BM Gentry, E Lipsman, ... The Journal of Physical Chemistry C 125 (12), 6495-6507, 2021 | 5 | 2021 |
Quantum alchemy beyond singlets: Bonding in diatomic molecules with hydrogen EA Eikey, AM Maldonado, CD Griego, GF Von Rudorff, JA Keith The Journal of Chemical Physics 156 (20), 204111, 2022 | 3 | 2022 |
MolModa: accessible and secure molecular docking in a web browser Y Kochnev, M Ahmed, AM Maldonado, JD Durrant Nucleic Acids Research, gkae406, 2024 | | 2024 |