Irfan Alibay

According to our database, Irfan Alibay authored at least 14 papers between 2019 and 2026.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2026

A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data.

Hugo MacDermott-Opeskin, Jenke Scheen, Cas Wognum, Joshua T. Horton, Devany West, Alexander Matthew Payne, Maria A. Castellanos, Sean Colby, Edward J. Griffen, David Cousins, Jessica Stacey, Lauren Reid, Jasmin Cara Aschenbrenner, Daren Fearon, Blake Balcomb, Peter Marples, Charles W. E. Tomlinson, Ryan Lithgo, Andre S. Godoy, Max Winokan, Haim Barr, Noa Lahav, Michael Lavi, Shirley Duberstein, Galit Cohen, Gwendolyn Fate, Bruce Lefker, Ralph Robinson, Tamas Szommer, Nick Lynch, David D. L. Minh, Van Ngoc Thuy La, Lulu Kang, Kate Huddleston, Ryan Renslow, Mallory R. Tollefson, W. Patrick Walters, Cynthia Xu, Jonny Hsu, Julien St-Laurent, Honore Etsmoberg, Lu Zhu, Andrew Quirke, Mohamed Iliyas Abdul Haleem, Irfan Alibay, Gunjan Baid, Benjamin Birnbaum, Kevin P. Bishop, Hugo-Javier Bohórquez, Ashmita Bose, C. J. Brown, Jackson W. Burns, Lianjin Cai, Ruel Cedeno, Stephane de Cesco, Vladimir I. Chupakhin, Finlay Clark, Daniel J. Cole, Carles Corbi-Verge, Muhammad Danial, Alec Davi, Wim Dehaen, Niklas Piet Doering, Alexis Dougha, Marie-Pierre Dréanic, Bryce Eakin, Anatol Ehrlich, Rokas Elijosius, Jozef Fülöp, Anthony Gitter, Kenneth Goossens, Yaowen Gu, Teresa Head-Gordon, Laurent Hoffer, Johan Hofmans, Ellena Jiang, Benjamin Kaminow, Sina Khosravi, Asma Feriel Khoualdi, Eelke B. Lenselink, Zhirong Liu, Yue Liu, Sijie Liu, Yizhou Ma, Patrick Maher, Imke Mayer, Oscar Mendez-Lucio, Antonia S. J. S. Mey, Julien Michel, Floriane Montanari, Taoyu Niu, Ryusei Ogino, Ashok Palaniappan, Xiaolin Pan, Auro Patnaik, Long-Hung Dinh Pham, Luis Pinto, Justin Purnomo, Alex Rich, Lars L. Schaaf, Christoph Schran, Rajeev Kumar Singh, Mounika Srilakshmi, Satya Pratik Srivastava, Kunyang Sun, Zhaoxi Sun, Valerij Talagayev, Balamurugan Thirukonda Subramanian Balakrishnan, Ida Titus, Alexandre Tkatchenko, Wojtek Treyde, Giovanni Tricarico, Austin Tripp, Nopsinth Vithayapalert, Yingze Wang, Azmine Toushik Wasi, Steffen Wedig, Gerhard Wolber, Bofei Xu, Weijun Zhou, Frank von Delft, Alpha Lee, Karla Kirkegaard, Peter Sjö, James S. Fraser, John D. Chodera

J. Chem. Inf. Model., 2026

The Open Molecular Software Foundation (OMSF) and the Growing Role of Open Source Software in Molecular Modeling.

Karmen Condic-Jurkic, Irfan Alibay, Woody Sherman, Mallory R. Tollefson, W. Patrick Walters, Zachary Baker, Lillian T. Chong, Jennifer N. Wei, Jeffrey J. Gray, Brian D. Weitzner, Daniel G. A. Smith, Julia Koehler Leman, Chris Bahl, David L. Mobley

J. Chem. Inf. Model., 2026

2025

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, Alexander Schlaich, Jérôme Hénin, Thomas T. Joseph, Irfan Alibay, Pascal T. Merz, Domenico Marson, Shujie Fan, Jan Janssen, Haoxi Li, Helmut Carter, David L. Mobley, Michael R. Shirts, Jennifer A. Clark

Dataset, October, 2025

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, Alexander Schlaich, Jérôme Hénin, Thomas T. Joseph, Irfan Alibay, Pascal T. Merz, Domenico Marson, Shujie Fan, Jan Janssen, Haoxi Li, Helmut Carter, David L. Mobley, Michael R. Shirts, Jennifer A. Clark

Dataset, October, 2025

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, Alexander Schlaich, Jérôme Hénin, Thomas T. Joseph, Irfan Alibay, Pascal T. Merz, Domenico Marson, Shujie Fan, Jan Janssen, Haoxi Li, Helmut Carter, David L. Mobley, Michael R. Shirts, Jennifer A. Clark

Dataset, September, 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, Alexander Schlaich, Jérôme Hénin, Thomas T. Joseph, Irfan Alibay, Pascal T. Merz, Domenico Marson, Shujie Fan, Jan Janssen, Haoxi Li, Helmut Carter, David L. Mobley, Michael R. Shirts, Jennifer A. Clark

Dataset, September, 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, Alexander Schlaich, Jérôme Hénin, Thomas T. Joseph, Irfan Alibay, Pascal T. Merz, Domenico Marson, Shujie Fan, Jan Janssen, Haoxi Li, Helmut Carter, David L. Mobley, Michael R. Shirts, Jennifer A. Clark

Dataset, September, 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, Domenico Marson, Pascal T. Merz, Alexander Schlaich, David L. Mobley, Michael R. Shirts, Oliver Beckstein

J. Open Source Softw., 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

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

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

2023

MDAKits: A Framework for FAIR-Compliant Molecular Simulation Analysis.

Irfan Alibay, Lily Wang, Fiona Naughton, Ian M. Kenney, Jonathan Barnoud, Richard J. Gowers, Oliver Beckstein

Proceedings of the 22nd Python in Science Conference, 2023

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

Ring Puckering Landscapes of Glycosaminoglycan-Related Monosaccharides from Molecular Dynamics Simulations.

Irfan Alibay, Richard A. Bryce

J. Chem. Inf. Model., 2019