publication venue for
- Comparing the Performance of Different AMBER Protein Forcefields, Partial Charge Assignments, and Water Models for Absolute Binding Free Energy Calculations. 2022
- Atomistic Characterization of Gramicidin Channel Formation.. 17. 2020
- Mechanism of Fully Reversible, pH-Sensitive Inhibition of Human Glutamine Synthetase by Tyrosine Nitration.. 16. 2020
- Optimization of Protein-Ligand Electrostatic Interactions Using an Alchemical Free-Energy Method.. 15. 2019
- Quantitative Characterization of Protein-Lipid Interactions by Free Energy Simulation between Binary Bilayers.. 15. 2019
- Estimating Atomic Contributions to Hydration and Binding Using Free Energy Perturbation.. 14. 2018
- Characterizing Residue-Bilayer Interactions Using Gramicidin A as a Scaffold and Tryptophan Substitutions as Probes.. 13. 2017
- The Allostery Landscape: Quantifying Thermodynamic Couplings in Biomolecular Systems.. 12. 2016
- Computationally Efficient Multiscale Reactive Molecular Dynamics to Describe Amino Acid Deprotonation in Proteins.. 12. 2016
- Estimating Translational and Orientational Entropies Using the k-Nearest Neighbors Algorithm.. 10. 2014
- Free Energy Reconstruction from Metadynamics or Adiabatic Free Energy Dynamics Simulations.. 10. 2014
- Calculating the Bending Modulus for Multicomponent Lipid Membranes in Different Thermodynamic Phases.. 9. 2013
- Alchemical Free Energy Differences in Flexible Molecules from Thermodynamic Integration or Free Energy Perturbation Combined with Driven Adiabatic Dynamics.. 8. 2012
- Thermodynamic Properties of Water Molecules at a Protein-Protein Interaction Surface.. 7. 2011
- Implementation of the CHARMM Force Field in GROMACS: Analysis of Protein Stability Effects from Correction Maps, Virtual Interaction Sites, and Water Models.. 6. 2010
- Automatic Control of Solvent Density in Grand Canonical Ensemble Monte Carlo Simulations.. 2. 2006