Ian D. Wall

Publication Activity (10 Years)

Years Active: 2014-2022
Publications (10 Years): 5

Top Topics

Structural Motifs

Protein Structure

Top Venues

J. Chem. Inf. Model.

J. Comput. Aided Mol. Des.

Publications

Shunzhou Wan, Agastya P. Bhati, David W. Wright, Ian D. Wall, Alan P. Graves, Darren V. S. Green, Peter V. Coveney
Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors. J. Chem. Inf. Model. 62 (10) (2022)
Lucia Fusani, David S. Palmer, Don O. Somers, Ian D. Wall
Exploring Ligand Stability in Protein Crystal Structures Using Binding Pose Metadynamics. J. Chem. Inf. Model. 60 (3) (2020)
Miroslav Suruzhon, Tharindu Senapathi, Michael S. Bodnarchuk, Russell C. Viner, Ian D. Wall, Christopher B. Barnett, Kevin J. Naidoo, Jonathan W. Essex
ProtoCaller: Robust Automation of Binding Free Energy Calculations. J. Chem. Inf. Model. 60 (4) (2020)
Lucia Fusani, Ian D. Wall, David Palmer, Álvaro Cortés Cabrera
Optimal water networks in protein cavities with GAsol and 3D-RISM. Bioinform. 34 (11) (2018)
Anthony R. Bradley, Ian D. Wall, Frank von Delft, Darren V. S. Green, Charlotte M. Deane, Brian D. Marsden
WONKA: objective novel complex analysis for ensembles of protein-ligand structures. J. Comput. Aided Mol. Des. 29 (10) (2015)
Anthony R. Bradley, Ian D. Wall, Darren V. S. Green, Charlotte M. Deane, Brian D. Marsden
OOMMPPAA: A Tool To Aid Directed Synthesis by the Combined Analysis of Activity and Structural Data. J. Chem. Inf. Model. 54 (10) (2014)