Kira Armacost
Affiliations: | GlaxoSmithKline, Collegeville, PA, United States |
Area:
CADD, free energy, virtual screening, force fieldsGoogle:
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Publications
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| Armacost KA, Riniker S, Cournia Z. (2020) Exploring Novel Directions in Free Energy Calculations. Journal of Chemical Information and Modeling. 60: 5283-5286 |
| Vilseck JZ, Armacost KA, Hayes RL, et al. (2018) Predicting Binding Free Energies in a Large Combinatorial Chemical Space Using Multisite Lambda Dynamics. The Journal of Physical Chemistry Letters |
| Hayes RL, Armacost KA, Vilseck JZ, et al. (2017) Adaptive Landscape Flattening Accelerates Sampling of Alchemical Space in Multisite λ Dynamics. The Journal of Physical Chemistry. B |
| Won SJ, Davda D, Labby KJ, et al. (2016) Molecular mechanism for isoform-selective inhibition of acyl protein thioesterases 1 and 2 (APT1 and APT2). Acs Chemical Biology |
| Soteras Gutiérrez I, Lin FY, Vanommeslaeghe K, et al. (2016) Parametrization of halogen bonds in the CHARMM general force field: Improved treatment of ligand-protein interactions. Bioorganic & Medicinal Chemistry |
| Armacost KA, Goh GB, Brooks CL. (2015) Biasing Potential Replica Exchange Multisite λ-Dynamics for Efficient Free Energy Calculations. Journal of Chemical Theory and Computation. 11: 1267-77 |
| Armacost K, Musila J, Gathiaka S, et al. (2014) Exploring the catalytic mechanism of alkanesulfonate monooxygenase using molecular dynamics. Biochemistry. 53: 3308-17 |
| Armacost K, Acevedo O. (2014) Exploring the aldol reaction using catalytic antibodies and "on water" organocatalysts from QM/MM calculations. Journal of the American Chemical Society. 136: 147-56 |
| Acevedo O, Armacost K. (2010) Claisen rearrangements: insight into solvent effects and "on water" reactivity from QM/MM simulations. Journal of the American Chemical Society. 132: 1966-75 |