Ian D. Wall

According to our database, Ian D. Wall authored at least 6 papers between 2014 and 2022.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

2022

Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors.

Shunzhou Wan, Agastya P. Bhati, David W. Wright, Ian D. Wall, Alan P. Graves, Darren V. S. Green, Peter V. Coveney

J. Chem. Inf. Model., 2022

2020

ProtoCaller: Robust Automation of Binding Free Energy Calculations.

Miroslav Suruzhon, Tharindu Senapathi, Michael S. Bodnarchuk, Russell C. Viner, Ian D. Wall, Christopher B. Barnett, Kevin J. Naidoo, Jonathan W. Essex

J. Chem. Inf. Model., 2020

Exploring Ligand Stability in Protein Crystal Structures Using Binding Pose Metadynamics.

Lucia Fusani, David S. Palmer, Don O. Somers, Ian D. Wall

J. Chem. Inf. Model., 2020

2018

Optimal water networks in protein cavities with GAsol and 3D-RISM.

Lucia Fusani, Ian D. Wall, David Palmer, Álvaro Cortés Cabrera

Bioinform., 2018

2015

WONKA: objective novel complex analysis for ensembles of protein-ligand structures.

Anthony R. Bradley, Ian D. Wall, Frank von Delft, Darren V. S. Green, Charlotte M. Deane, Brian D. Marsden

J. Comput. Aided Mol. Des., 2015

2014

OOMMPPAA: A Tool To Aid Directed Synthesis by the Combined Analysis of Activity and Structural Data.

Anthony R. Bradley, Ian D. Wall, Darren V. S. Green, Charlotte M. Deane, Brian D. Marsden

J. Chem. Inf. Model., 2014