Inclusion of conserved buried water molecules in the model structure of rat submaxillary kallikrein. - Elsa F. Henriques; Maria João Ramos; Christopher A. Reynolds (J. Comput. Aided Mol. Des., 1998)

Towards improved force fields: III. Polarization through modified atomic charges. - Peter J. Winn; György G. Ferenczy; Christopher A. Reynolds (J. Comput. Chem., 1999)

Cyclophosphamides as hypoxia-activated diffusible cytotoxins: A theoretical study. - Jian Hui Wu; Christopher A. Reynolds (J. Comput. Aided Mol. Des., 2000)

Fully polarizable QM/MM calculations: An application to the nonbonded iodine-oxygen interaction in dimethyl-2-iodobenzoylphosphonate. - Stuart R. Gooding; Peter J. Winn; Richard I. Maurer; György G. Ferenczy; John R. Miller 002; Jayne E. Harris; D. Vaughan Griffiths; Christopher A. Reynolds (J. Comput. Chem., 2000)

A multilayered approach to approximating solute polarization. - Richard I. Maurer; Christopher A. Reynolds (J. Comput. Chem., 2004)

Quantitative measurement of protease ligand conformation. - Christopher J. R. Illingworth; Kevin E. B. Parkes; Christopher R. Snell; Christopher A. Reynolds (J. Comput. Aided Mol. Des., 2008)

Closed loop folding units from structural alignments: Experimental foldons revisited. - Sree V. Chintapalli; Boon K. Yew; Christopher J. R. Illingworth; Graham J. G. Upton; Philip J. Reeves; Kevin E. B. Parkes; Christopher R. Snell; Christopher A. Reynolds (J. Comput. Chem., 2010)

Connectivity and binding-site recognition: Applications relevant to drug design. - Christopher J. R. Illingworth; Paul D. Scott; Kevin E. B. Parkes; Christopher R. Snell; Matthew P. Campbell; Christopher A. Reynolds (J. Comput. Chem., 2010)

The statistical significance of selected sense-antisense peptide interactions. - Christopher J. R. Illingworth; Sree V. Chintapalli; Stefano A. Serapian; Andrew D. Miller 002; Vaclav Veverka; Mark D. Carr; Christopher A. Reynolds (J. Comput. Chem., 2012)

The statistical significance of selected sense-antisense peptide interactions [J. Comp. Chem. 33, 1440-1447]. - Christopher J. R. Illingworth; Sree V. Chintapalli; Stefano A. Serapian; Andrew D. Miller 002; Vaclav Veverka; Mark D. Carr; Christopher A. Reynolds (J. Comput. Chem., 2013)

Addressing free fatty acid receptor 1 (FFAR1) activation using supervised molecular dynamics. - Silvia Atanasio; Giuseppe Deganutti; Christopher A. Reynolds (J. Comput. Aided Mol. Des., 2020)

A Supervised Molecular Dynamics Approach to Unbiased Ligand-Protein Unbinding. - Giuseppe Deganutti; Stefano Moro; Christopher A. Reynolds (J. Chem. Inf. Model., 2020)

Supervised molecular dynamics for exploring the druggability of the SARS-CoV-2 spike protein. - Giuseppe Deganutti; Filippo Prischi; Christopher A. Reynolds (J. Comput. Aided Mol. Des., 2021)

Multisite Model of Allosterism for the Adenosine A1 Receptor. - Giuseppe Deganutti; Kerry Barkan; Graham Ladds; Christopher A. Reynolds (J. Chem. Inf. Model., 2021)