Ring Puckering Landscapes of Glycosaminoglycan-Related Monosaccharides from Molecular Dynamics Simulations. - Irfan Alibay; Richard A. Bryce (J. Chem. Inf. Model., 2019)

Energetic Fingerprinting of Ligand Binding to Paralogous Proteins: The Case of the Apoptotic Pathway. - Stefan M. Ivanov; Roland G. Huber; Irfan Alibay; Jim Warwicker; Peter J. Bond (J. Chem. Inf. Model., 2019)

Analysis of Glycan Recognition by Concanavalin A Using Absolute Binding Free Energy Calculations. - Sondos Musleh; Irfan Alibay; Philip C. Biggin; Richard A. Bryce (J. Chem. Inf. Model., 2024)

Automated Absolute Binding Free Energy Calculation Workflow for Drug Discovery. - Benjamin Ries; Irfan Alibay; Nithishwer Mouroug Anand; Philip C. Biggin; Aniket Magarkar (J. Chem. Inf. Model., 2024)

Konnektor: A Framework for Using Graph Theory to Plan Networks for Free Energy Calculations. - Benjamin Ries; Richard J. Gowers; Hannah M. Baumann; David W. H. Swenson; Michael M. Henry; James R. B. Eastwood; Irfan Alibay; David L. Mobley (J. Chem. Inf. Model., 2024)

alchemlyb: the simple alchemistry library. - Zhiyi Wu; David L. Dotson; Irfan Alibay; Bryce K. Allen; Mohammad Soroush Barhaghi; Jérôme Hénin; Thomas T. Joseph; Ian M. Kenney; Hyungro Lee; Haoxi Li; Victoria T. Lim; Shuai Liu; et al. (J. Open Source Softw., 2024)

alchemlyb. - David L. Dotson; Ian M. Kenney; Oliver Beckstein; Shuai Liu; Travis Jensen; Bryce K. Allen; Dominik Wille; Victoria T. Lim; Hyungro Lee; Mohammad Soroush Barhaghi; Zhiyi Wu; Wei-Tse Hsu; et al. (Zenodo, 2024)

alchemlyb: the simple alchemistry library. - David L. Dotson; Ian M. Kenney; Oliver Beckstein; Shuai Liu; Travis Jensen; Bryce K. Allen; Dominik Wille; Victoria T. Lim; Hyungro Lee; Mohammad Soroush Barhaghi; Zhiyi Wu; Wei-Tse Hsu; et al. (Zenodo, 2024)

alchemlyb: the simple alchemistry library. - David L. Dotson; Ian M. Kenney; Oliver Beckstein; Shuai Liu; Travis Jensen; Bryce K. Allen; Dominik Wille; Victoria T. Lim; Hyungro Lee; Mohammad Soroush Barhaghi; Zhiyi Wu; Wei-Tse Hsu; et al. (Zenodo, 2024)