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Methods in Molecular Biology (Clifton, N.J.)|December 1, 2017
Synergistic Use of GPCR Modeling and SDM Experiments to Understand Ligand BindingAndrew Potterton, Alexander Heifetz, Andrea Townsend-Nicholson
Methods in Molecular Biology (Clifton, N.J.)|November 3, 2021
Predicting Residence Time of GPCR Ligands with Machine LearningAndrew Potterton, Alexander Heifetz, Andrea Townsend-Nicholson
Current Opinion in Structural Biology|June 7, 2019
Computational prediction of GPCR oligomerizationAndrea Townsend-Nicholson, Nojood Altwaijry, Andrew Potterton, et al.
Methods in Molecular Biology (Clifton, N.J.)|February 5, 2020
Characterizing Rhodopsin-Arrestin Interactions with the Fragment Molecular Orbital (FMO) MethodAlexander Heifetz, Andrea Townsend-Nicholson
Interface Focus|November 12, 2020
Hit-to-lead and lead optimization binding free energy calculations for G protein-coupled receptorsShunzhou Wan, Andrew Potterton, Fouad S Husseini, et al.
Journal of Chemical Theory and Computation|March 21, 2019
Ensemble-Based Steered Molecular Dynamics Predicts Relative Residence Time of A2A Receptor BindersAndrew Potterton, Fouad S Husseini, Michelle W Y Southey, et al.
Methods in Molecular Biology (Clifton, N.J.)|February 5, 2020
Characterizing Protein-Protein Interactions with the Fragment Molecular Orbital MethodAlexander Heifetz, Vladimir Sladek, Andrea Townsend-Nicholson, et al.
Methods in Molecular Biology (Clifton, N.J.)|September 13, 2023
High-Throughput Structure-Based Drug Design (HT-SBDD) Using Drug Docking, Fragment Molecular Orbital Calculations, and Molecular Dynamic TechniquesReuben L Martin, Alexander Heifetz, Mike J Bodkin, et al.
Methods in Molecular Biology (Clifton, N.J.)|December 1, 2017
Computational Methods Used in Hit-to-Lead and Lead Optimization Stages of Structure-Based Drug DiscoveryAlexander Heifetz, Michelle Southey, Inaki Morao, et al.
Journal of Chemical Information and Modeling|August 8, 2022
Hotspot Identification and Drug Design of Protein-Protein Interaction Modulators Using the Fragment Molecular Orbital MethodStefania Monteleone, Dmitri G Fedorov, Andrea Townsend-Nicholson, et al.
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