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Communications Chemistry|August 13, 2025
Structure-based rational design of covalent probesMatthew Holcomb, Manuel Llanos, Althea Hansel-Harris, et al.Journal of Chemical Information and Modeling|August 28, 2023
Reactive Docking: A Computational Method for High-Throughput Virtual Screenings of Reactive SpeciesGiulia Bianco, Matthew Holcomb, Diogo Santos-Martins, et al.Communications Chemistry|March 23, 2025
A quantitative analysis of ligand binding at the protein-lipid bilayer interfaceAllison Pearl Barkdull, Matthew Holcomb, Stefano ForliJournal of the American Chemical Society|February 27, 2025
An mRNA Display Approach for Covalent Targeting of a <i>Staphylococcus aureus</i> Virulence FactorSijie Wang, Emily C Woods, Jeyun Jo, et al.Protein Science : a Publication of the Protein Society|December 8, 2022
Evaluation of AlphaFold2 structures as docking targetsMatthew Holcomb, Ya-Ting Chang, David S Goodsell, et al.QRB Discovery|August 2, 2023
Performance evaluation of flexible macrocycle docking in AutoDockMatthew Holcomb, Diogo Santos-Martins, Andreas F Tillack, et al.Journal of Chemical Information and Modeling|December 11, 2025
Meeko: Molecule Parametrization and Software Interoperability for Docking and BeyondDiogo Santos-Martins, Yiran He, Jerome Eberhardt, et al.Biophysical Journal|December 18, 2024
IP6, PF74 affect HIV-1 capsid stability through modulation of hexamer-hexamer tilt angle preferenceChris M Garza, Matthew Holcomb, Diogo Santos-Martins, et al.Biorxiv : the Preprint Server for Biology|April 1, 2024
IP6 and PF74 affect HIV-1 Capsid Stability through Modulation of Hexamer-Hexamer Tilt Angle PreferenceChris M Garza, Matthew Holcomb, Diogo Santos-Martins, et al.Protein Science : a Publication of the Protein Society|February 25, 2025
Docking guidance with experimental ligand structural density improves docking pose prediction and virtual screening performanceAlthea T Hansel-Harris, Andreas F Tillack, Diogo Santos-Martins, et al.Pageof 13