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Journal of the American Chemical Society|March 6, 2020
Epoxidation Catalyzed by the Nonheme Iron(II)- and 2-Oxoglutarate-Dependent Oxygenase, AsqJ: Mechanistic Elucidation of Oxygen Atom Transfer by a Ferryl IntermediateJikun Li, Hsuan-Jen Liao, Yijie Tang, et al.European Journal of Medicinal Chemistry|April 22, 2022
Design, synthesis, and in vitro and in vivo characterization of new memantine analogs for Alzheimer's diseaseAndreea L Turcu, Júlia Companys-Alemany, Matthew B Phillips, et al.Biorxiv : the Preprint Server for Biology|September 2, 2025
Time-Resolved Crystallography Reveals the Mechanisms of GTP hydrolysis for N-RAS and the Oncogenic Mutants G12C, G12V and Q61LGuowu Lin, Paola Zinser-Peniche, Xiaohong Zhou, et al.Journal of the American Chemical Society|October 19, 2023
Combining Force Fields and Neural Networks for an Accurate Representation of Chemically Diverse Molecular InteractionsAlexey Illarionov, Serzhan Sakipov, Leonid Pereyaslavets, et al.Journal of Chemical Theory and Computation|December 2, 2022
Protein-Ligand Binding Free-Energy Calculations with ARROW─A Purely First-Principles Parameterized Polarizable Force FieldGrzegorz Nawrocki, Igor Leontyev, Serzhan Sakipov, et al.Journal of Chemical Information and Modeling|May 26, 2025
Active Learning-Guided Hit Optimization for the Leucine-Rich Repeat Kinase 2 WDR Domain Based on In Silico Ligand-Binding AffinitiesFilipp Gusev, Evgeny Gutkin, Francesco Gentile, et al.Nature Communications|January 21, 2022
Accurate determination of solvation free energies of neutral organic compounds from first principlesLeonid Pereyaslavets, Ganesh Kamath, Oleg Butin, et al.Journal of Chemical Information and Modeling|November 5, 2024
CACHE Challenge #1: Targeting the WDR Domain of LRRK2, A Parkinson's Disease Associated ProteinFengling Li, Suzanne Ackloo, Cheryl H Arrowsmith, et al.Molecular Informatics|October 13, 2023
A community effort in SARS-CoV-2 drug discoveryJohannes Schimunek, Philipp Seidl, Katarina Elez, et al.Pageof 4