Cen Gao

发表

Predicting the Conformational Variability of Abl Tyrosine Kinase using Molecular Dynamics Simulations and Markov State Models.

M. Vieth, B. Roux, D. Clawson, 2018, Journal of chemical theory and computation.

Scoring function accuracy for membrane protein structure prediction

Cen Gao, H. Stern, Cen Gao, 2007, Proteins.

Estimating binding affinities by docking/scoring methods using variable protonation states

Cen Gao, H. Stern, Min-Sun Park, 2011, Proteins.

Selectivity data: assessment, predictions, concordance, and implications.

Ian A. Watson, M. Vieth, P. Iversen, 2013, Journal of medicinal chemistry.

Beyond PAINs: Chemotype Sensitivity of Protein Methyltransferases in Screens.

Brandon J. Margolis, L. Vidler, Cen Gao, 2016, ACS medicinal chemistry letters.

What general conclusions can we draw from kinase profiling data sets?

Michal Vieth, Cen Gao, Jeffrey J Sutherland, 2013, Biochimica et biophysica acta.

Toward Atomistic Modeling of Irreversible Covalent Inhibitor Binding Kinetics

Robert Abel, Lingle Wang, Takayuki Kimura, 2019, J. Chem. Inf. Model..

Accounting for ligand conformational restriction in calculations of protein-ligand binding affinities.

Cen Gao, Min-Sun Park, H. Stern, 2010, Biophysical journal.

Knowledge-Based Strategy to Improve Ligand Pose Prediction Accuracy for Lead Optimization

Ji-Bo Wang, Michal Vieth, Cen Gao, 2015, J. Chem. Inf. Model..