Models for the binding of amiodarone to the thyroid hormone receptor. - David K. Chalmers; Sharon L. A. Munro; Magdy N. Iskander; David J. Craik (J. Comput. Aided Mol. Des., 1992)

A Three-dimensional Model of the Human Immunodeficiency Virus Type 1 Integration Complex. - Jerome Wielens; Ian T. Crosby; David K. Chalmers (J. Comput. Aided Mol. Des., 2005)

Homology Modeling and Docking Evaluation of Aminergic G Protein-Coupled Receptors. - Fiona M. McRobb; Ben Capuano; Ian T. Crosby; David K. Chalmers; Elizabeth Yuriev (J. Chem. Inf. Model., 2010)

Protein structure prediction based on optimal hydrophobic core formation. - Rumana Nazmul; Madhu Chetty; Ram Samudrala; David K. Chalmers (IEEE Congress on Evolutionary Computation, 2012)

Virtual screening using a conformationally flexible target protein: models for ligand binding to p38α MAPK. - Natalie B. Vinh; Jamie S. Simpson; Peter J. Scammells; David K. Chalmers (J. Comput. Aided Mol. Des., 2012)

Molecular modeling of lipid drug formulations. - Woldeamanuel A. Birru; Dallas B. Warren; Christopher J. H. Porter; Colin W. Pouton; David K. Chalmers (J. Cheminformatics, 2012)

Homology Modeling of Human Muscarinic Acetylcholine Receptors. - Trayder Thomas; Kimberley C. McLean; Fiona M. McRobb; David T. Manallack; David K. Chalmers; Elizabeth Yuriev (J. Chem. Inf. Model., 2014)

Ligand Binding Pathways of Clozapine and Haloperidol in the Dopamine D2 and D3 Receptors. - Trayder Thomas; Yu Fang; Elizabeth Yuriev; David K. Chalmers (J. Chem. Inf. Model., 2016)

Membrane Permeating Macrocycles: Design Guidelines from Machine Learning. - Billy J. Williams-Noonan; Melissa N. Speer; Tu C. Le; Maiada M. Sadek; Philip E. Thompson; Raymond S. Norton; Elizabeth Yuriev; Nicholas Barlow; David K. Chalmers; Irene Yarovsky (J. Chem. Inf. Model., 2022)

Interaction of the Inhibitory Peptides ShK and HmK with the Voltage-Gated Potassium Channel KV1.3: Role of Conformational Dynamics. - Karoline Sanches; Viktor Prypoten; K. George Chandy; David K. Chalmers; Raymond S. Norton (J. Chem. Inf. Model., 2023)