Fiona L. Kearns
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Characterization and engineering of a plastic-degrading aromatic polyesterase
HP Austin, MD Allen, BS Donohoe, NA Rorrer, FL Kearns, RL Silveira, ...
Proceedings of the National Academy of Sciences 115 (19), E4350-E4357, 2018
Characterization and engineering of a two-enzyme system for plastics depolymerization
BC Knott, E Erickson, MD Allen, JE Gado, R Graham, FL Kearns, I Pardo, ...
Proceedings of the National Academy of Sciences 117 (41), 25476-25485, 2020
A glycan gate controls opening of the SARS-CoV-2 spike protein
T Sztain, SH Ahn, AT Bogetti, L Casalino, JA Goldsmith, E Seitz, ...
Nature chemistry 13 (10), 963-968, 2021
Transmissible SARS-CoV-2 variants with resistance to clinical protease inhibitors
SA Moghadasi, E Heilmann, AM Khalil, C Nnabuife, FL Kearns, C Ye, ...
Science Advances 9 (13), eade8778, 2023
# COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol
A Dommer, L Casalino, F Kearns, M Rosenfeld, N Wauer, SH Ahn, ...
The international journal of high performance computing applications 37 (1 …, 2023
Spike-heparan sulfate interactions in SARS-CoV-2 infection
FL Kearns, DR Sandoval, L Casalino, TM Clausen, MA Rosenfeld, ...
Current opinion in structural biology 76, 102439, 2022
GlycoGrip: Cell Surface-Inspired Universal Sensor for Betacoronaviruses
SH Kim, FL Kearns, MA Rosenfeld, L Casalino, MJ Papanikolas, ...
ACS central science 8 (1), 22-42, 2021
Mechanism of proton transfer in class A β-lactamase catalysis and inhibition by avibactam
OA Pemberton, RE Noor, V Kumar MV, R Sanishvili, MT Kemp, FL Kearns, ...
Proceedings of the National Academy of Sciences 117 (11), 5818-5825, 2020
Computing converged free energy differences between levels of theory via nonequilibrium work methods: Challenges and opportunities
FL Kearns, PS Hudson, HL Woodcock, S Boresch
Journal of Computational Chemistry 38 (16), 1376-1388, 2017
Efficiently computing pathway free energies: New approaches based on chain-of-replica and Non-Boltzmann Bennett reweighting schemes
PS Hudson, JK White, FL Kearns, M Hodoscek, S Boresch, HL Woodcock
Biochimica et Biophysica Acta (BBA)-General Subjects 1850 (5), 944-953, 2015
SARS-CoV-2 evolved variants optimize binding to cellular glycocalyx
SH Kim, FL Kearns, MA Rosenfeld, L Votapka, L Casalino, M Papanikolas, ...
Cell Reports Physical Science 4 (4), 2023
Comparison between ab initio and polarizable molecular dynamics simulations of 1-butyl-3-methylimidazolium tetrafluoroborate and chloride in water
A Szabadi, R Elfgen, R Macchieraldo, FL Kearns, HL Woodcock, ...
Journal of Molecular Liquids 337, 116521, 2021
Targeted protein S-nitrosylation of ACE2 inhibits SARS-CoV-2 infection
C Oh, T Nakamura, N Beutler, X Zhang, J Piņa-Crespo, M Talantova, ...
Nature chemical biology 19 (3), 275-283, 2023
Identification of ecdysone hormone receptor agonists as a therapeutic approach for treating filarial infections
AS Mhashilkar, SL Vankayala, C Liu, F Kearns, P Mehrotra, G Tzertzinis, ...
PLoS Neglected Tropical Diseases 10 (6), e0004772, 2016
Glycoproteomic landscape and structural dynamics of TIM family immune checkpoints enabled by mucinase SmE
J Chongsaritsinsuk, AD Steigmeyer, KE Mahoney, MA Rosenfeld, ...
Nature Communications 14 (1), 6169, 2023
The good, the bad, and the ugly:“HiPen”, a new dataset for validating (S) QM/MM free energy simulations
FL Kearns, L Warrensford, S Boresch, HL Woodcock
Molecules 24 (4), 681, 2019
Optimizing the calculation of free energy differences in nonequilibrium work SQM/MM switching simulations
A Schöller, F Kearns, HL Woodcock, S Boresch
The Journal of Physical Chemistry B 126 (15), 2798-2811, 2022
Elucidating a chemical defense mechanism of Antarctic sponges: a computational study
SL Vankayala, FL Kearns, BJ Baker, JD Larkin, HL Woodcock
Journal of Molecular Graphics and Modelling 71, 104-115, 2017
CIFDock: A novel CHARMM‐based flexible receptor–flexible ligand docking protocol
SL Vankayala, LC Warrensford, AR Pittman, BC Pollard, FL Kearns, ...
Journal of computational chemistry 43 (2), 84-95, 2022
Not drug-like, but like drugs: cnidaria natural products
C Laguionie-Marchais, AL Allcock, BJ Baker, EA Conneely, SG Dietrick, ...
Marine Drugs 20 (1), 42, 2021
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