Sequential dynamics of Stearoyl-CoA Desaturase-1 (SCD1)/ligand binding and unbinding mechanism: A computational study A Petroff, RL Weir, CR Yates, JD Ng, J Baudry, bioRxiv, 2020
High Performance Computing Prediction of Potential Natural Product Inhibitors of SARS-CoV-2 Key Targets. K. Byler, J Landman, J Baudry ChemRxiv 2020
Structure based virtual screening identifies novel competitive inhibitors for the sialoglycan binding protein HsaR Agarwal, BA Bensing, D Mi, PN Vinson, J Baudry, TM Iverson, JC Smith bioRxiv, 2020
Novel K-Means Clustering-based Undersampling and Feature Selection for Drug Discovery Applications VS Akondi, V Menon, J Baudry, J Whittle 2019 IEEE International Conference on Bioinformatics and Biomedicine, 2019
Ligand-Dependent Sodium Ion Dynamics within the A2A Adenosine Receptor: A Molecular Dynamics StudyX Hu, MD Smith, BM Humphreys, AT Green, JM Parks, JY Baudry, et al. The Journal of Physical Chemistry B 123 (38), 7947-7954, 2019
Interdimer zipping in the chemoreceptor signaling domain revealed by molecular dynamics simulations MG Petukh, DR Ortega, J Baudry, IB Zhulin
Ensemble Docking in Drug Discovery: How Many Protein Configurations from Molecular Dynamics Simulations Are Needed to Reproduce Known Ligand Binding? W Evangelista, SR Ellingson, JC Smith, JY Baudry The Journal of Physical Chemistry B