| Parametrization of halogen bonds in the CHARMM general force field: Improved treatment of ligand–protein interactions IS Gutiérrez, FY Lin, K Vanommeslaeghe, JA Lemkul, KA Armacost, ... Bioorganic & medicinal chemistry 24 (20), 4812-4825, 2016 | 218 | 2016 |
| Claisen rearrangements: Insight into solvent effects and “on water” reactivity from QM/MM simulations O Acevedo, K Armacost Journal of the American Chemical Society 132 (6), 1966-1975, 2010 | 100 | 2010 |
| Structures of active-state orexin receptor 2 rationalize peptide and small-molecule agonist recognition and receptor activation C Hong, NJ Byrne, B Zamlynny, S Tummala, L Xiao, JM Shipman, ... Nature communications 12 (1), 815, 2021 | 76 | 2021 |
| Molecular mechanism for isoform-selective inhibition of acyl protein thioesterases 1 and 2 (APT1 and APT2) SJ Won, D Davda, KJ Labby, SY Hwang, R Pricer, JD Majmudar, ... ACS chemical biology 11 (12), 3374-3382, 2016 | 73 | 2016 |
| Adaptive landscape flattening accelerates sampling of alchemical space in multisite λ dynamics RL Hayes, KA Armacost, JZ Vilseck, CL Brooks III The Journal of Physical Chemistry B 121 (15), 3626-3635, 2017 | 60 | 2017 |
| Novel directions in free energy methods and applications KA Armacost, S Riniker, Z Cournia Journal of Chemical Information and Modeling 60 (1), 1-5, 2020 | 41 | 2020 |
| Biasing potential replica exchange multisite λ-dynamics for efficient free energy calculations KA Armacost, GB Goh, CL Brooks III Journal of chemical theory and computation 11 (3), 1267-1277, 2015 | 36 | 2015 |
| Predicting binding free energies in a large combinatorial chemical space using multisite λ dynamics JZ Vilseck, KA Armacost, RL Hayes, GB Goh, CL Brooks III The journal of physical chemistry letters 9 (12), 3328-3332, 2018 | 31 | 2018 |
| Exploring the aldol reaction using catalytic antibodies and “on water” organocatalysts from QM/MM calculations K Armacost, O Acevedo Journal of the American Chemical Society 136 (1), 147-156, 2014 | 26 | 2014 |
| Free energy methods in drug discovery: current state and future directions KA Armacost, DC Thompson ACS symposium series 1397, 1947-5918, 2021 | 16 | 2021 |
| Structural understanding of non-nucleoside inhibition in an elongating herpesvirus polymerase RP Hayes, MR Heo, M Mason, J Reid, C Burlein, KA Armacost, ... Nature Communications 12 (1), 3040, 2021 | 13 | 2021 |
| Exploring the catalytic mechanism of alkanesulfonate monooxygenase using molecular dynamics K Armacost, J Musila, S Gathiaka, HR Ellis, O Acevedo Biochemistry 53 (20), 3308-3317, 2014 | 13 | 2014 |
| Exploring novel directions in free energy calculations KA Armacost, S Riniker, Z Cournia Journal of Chemical Information and Modeling 60 (11), 5283-5286, 2020 | 12 | 2020 |
| Workflows and performances in the ranking prediction of 2016 D3R Grand Challenge 2: lessons learned from a collaborative effort YD Gao, Y Hu, A Crespo, D Wang, KA Armacost, JI Fells, X Fradera, ... Journal of Computer-Aided Molecular Design 32, 129-142, 2018 | 11 | 2018 |
| Performance of multiple docking and refinement methods in the pose prediction D3R prospective Grand Challenge 2016 X Fradera, A Verras, Y Hu, D Wang, H Wang, JI Fells, KA Armacost, ... Journal of Computer-Aided Molecular Design 32, 113-127, 2018 | 9 | 2018 |
| Applications of model-based target pharmacology assessment in defining drug design and DMPK strategies: GSK experiences EP Chen, RW Bondi, C Zhang, DJ Price, MH Ho, KA Armacost, ... Journal of Medicinal Chemistry 65 (9), 6926-6939, 2022 | 6 | 2022 |
| Structures of active-state orexin receptor 2 rationalize peptide and small-molecule agonist recognition and receptor activation. Nat. Commun. 12, 815 C Hong, NJ Byrne, B Zamlynny, S Tummala, L Xiao, JM Shipman, ... | 6 | 2021 |
| Women Make COMP: Mentoring the Next Generation of Women in Computational Chemistry G Palermo, KA Armacost, MC Nagan Journal of Chemical Information and Modeling 59 (10), 4061-4062, 2019 | 3 | 2019 |
| Amido-substituted heterocyclic compounds and methods of use thereof for the treatment of herpes viruses KA Armacost, AJ Cooke, RP Hayes, MA Labroli, MA Plotkin, IT Raheem, ... US Patent App. 17/783,870, 2023 | 2 | 2023 |
| Syntheses and applications of Singh’s catalyst M Khandelwal, SK Ray, RK Khangarot Synthesis 52 (23), 3577-3582, 2020 | 2 | 2020 |
