Exploring Ligand Stability in Protein Crystal Structures Using Binding Pose Metadynamics

por Fusani, Lucia, Palmer, David S., Somers, Don O., Wall, Ian D.
Publicado 2020

Enhancing Ligand and Protein Sampling Using Sequential Monte Carlo

por Suruzhon, Miroslav, Bodnarchuk, Michael S., Ciancetta, Antonella, Wall, Ian D., Essex, Jonathan W.
Publicado 2022

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

por Bradley, Anthony R., Wall, Ian D., Green, Darren V. S., Deane, Charlotte M., Marsden, Brian D.
Publicado 2014

WONKA and OOMMPPAA: analysis of protein–ligand interaction data to direct structure-based drug design

por Deane, Charlotte M., Wall, Ian D., Green, Darren V. S., Marsden, Brian D., Bradley, Anthony R.
Publicado 2017

Rapid and Reliable Binding Affinity Prediction of Bromodomain Inhibitors: A Computational Study

por Wan, Shunzhou, Bhati, Agastya P., Zasada, Stefan J., Wall, Ian, Green, Darren, Bamborough, Paul, Coveney, Peter V.
Publicado 2016

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

por Wan, Shunzhou, Bhati, Agastya P., Wright, David W., Wall, Ian D., Graves, Alan P., Green, Darren, Coveney, Peter V.
Publicado 2022

Granulocyte-Colony Stimulating Factor-Induced Neutrophil Recruitment Provides Opioid-Mediated Endogenous Anti-nociception in Female Mice With Oral Squamous Cell Carcinoma

por Scheff, Nicole N., Alemu, Robel G., Klares, Richard, Wall, Ian M., Yang, Stephen C., Dolan, John C., Schmidt, Brian L.
Publicado 2019

Oral cancer induced TRPV1 sensitization is mediated by PAR(2) signaling in primary afferent neurons innervating the cancer microenvironment

por Scheff, Nicole N., Wall, Ian M., Nicholson, Sam, Williams, Hannah, Chen, Elyssa, Tu, Nguyen H., Dolan, John C., Liu, Cheng Z., Janal, Malvin N., Bunnett, Nigel W., Schmidt, Brian L.
Publicado 2022