Yuqing Deng

Accurate Modeling of Scaffold Hopping Transformations in Drug Discovery.

Robert Abel, Lingle Wang, Richard A Friesner, 2017, Journal of chemical theory and computation.

Publisher’s Note: “Computation of binding free energy with molecular dynamics and grand canonical Monte Carlo simulations” [J. Chem. Phys. 128, 115103 (2008)]

Benoît Roux, Yuqing Deng, 2008 .

Computation of binding free energy with molecular dynamics and grand canonical Monte Carlo simulations.

Benoît Roux, Yuqing Deng, B. Roux, 2008, The Journal of chemical physics.

Accurate Calculation of Relative Binding Free Energies between Ligands with Different Net Charges.

Robert Abel, Lingle Wang, Wei Chen, 2018, Journal of chemical theory and computation.

Hydration of Amino Acid Side Chains: Nonpolar and Electrostatic Contributions Calculated from Staged Molecular Dynamics Free Energy Simulations with Explicit Water Molecules

Benoît Roux, Yuqing Deng, B. Roux, 2004 .

Computations of Absolute Solvation Free Energies of Small Molecules Using Explicit and Implicit Solvent Model.

Benoît Roux, Yuqing Deng, Devleena Shivakumar, 2009, Journal of chemical theory and computation.

Accurate and Reliable Prediction of the Binding Affinities of Macrocycles to Their Protein Targets.

Robert Abel, Lingle Wang, Daniel J. Sindhikara, 2017, Journal of chemical theory and computation.

Calculation of Standard Binding Free Energies:  Aromatic Molecules in the T4 Lysozyme L99A Mutant.

Benoît Roux, Yuqing Deng, B. Roux, 2006, Journal of chemical theory and computation.