Irfan Alibay

Publication Activity (10 Years)

Years Active: 2015-2024
Publications (10 Years): 9

Top Topics

Machine Learning

Molecular Dynamics

Top Venues

Journal of chemical theory and computation

Communications chemistry

Journal of chemical information and modeling

Chemphyschem : a European journal of chemical physics and physical chemistry

This page only lists publications with an associated author ORCID identifier.

Publications

Benjamin Ries, Irfan Alibay, David W H Swenson, Hannah M Baumann, Michael M Henry, James R B Eastwood, Richard J Gowers
Kartograf: A Geometrically Accurate Atom Mapper for Hybrid-Topology Relative Free Energy Calculations. Journal of chemical theory and computation 20 (5) (2024)
Benjamin Ries, Irfan Alibay, David W H Swenson, Hannah M Baumann, Michael M Henry, James R B Eastwood, Richard J Gowers
Kartograf: A Geometrically Accurate Atom Mapper for Hybrid-Topology Relative Free Energy Calculations. Journal of chemical theory and computation (2024)
Benjamin Ries, Irfan Alibay, David W H Swenson, Hannah M Baumann, Michael M Henry, James R B Eastwood, Richard J Gowers
Kartograf: A Geometrically Accurate Atom Mapper for Hybrid-Topology Relative Free Energy Calculations. Journal of chemical theory and computation 20 (5) (2024)
Benjamin Ries, Irfan Alibay, Nithishwer Mouroug Anand, Philip Charles Biggin, Aniket Magarkar
Automated Absolute Binding Free Energy Calculation Workflow for Drug Discovery. Journal of chemical information and modeling 64 (14) (2024)
Benjamin Ries, Irfan Alibay, David W H Swenson, Hannah M Baumann, Michael M Henry, James R B Eastwood, Richard J Gowers
Kartograf: A Geometrically Accurate Atom Mapper for Hybrid-Topology Relative Free Energy Calculations. Journal of chemical theory and computation 20 (5) (2024)
Benjamin Ries, Irfan Alibay, Nithishwer Mouroug Anand, Philip Charles Biggin, Aniket Magarkar
Automated Absolute Binding Free Energy Calculation Workflow for Drug Discovery. Journal of chemical information and modeling (2024)
Benjamin Ries, Irfan Alibay, David W H Swenson, Hannah M Baumann, Michael M Henry, James R B Eastwood, Richard J Gowers
Kartograf: A Geometrically Accurate Atom Mapper for Hybrid-Topology Relative Free Energy Calculations. Journal of chemical theory and computation 20 (5) (2024)
Irfan Alibay, Aniket Magarkar, Daniel Seeliger, Philip Charles Biggin
Evaluating the use of absolute binding free energy in the fragment optimisation process. Communications chemistry 5 (1) (2022)
Irfan Alibay, Aniket Magarkar, Daniel Seeliger, Philip Charles Biggin
Evaluating the use of absolute binding free energy in the fragment optimisation process. Communications chemistry 5 (1) (2022)
Kepa K Burusco, Neil J Bruce, Irfan Alibay, Richard A Bryce
Free Energy Calculations using a Swarm-Enhanced Sampling Molecular Dynamics Approach. Chemphyschem : a European journal of chemical physics and physical chemistry 16 (15) (2015)