An Inexact Projected Gradient Method with Rounding and Lifting by Nonlinear Programming for Solving Rank-One Semidefinite Relaxation of Polynomial Optimization Events
Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors Inhibitors Publications Journal of Chemical Information and Modeling
Alchemical Free Energy Estimators and Molecular Dynamics Engines: Accuracy, Precision and Reproducibility Publications Journal of Chemical Theory and Computation
The Performance of Ensemble-Based Free Energy Protocols in Computing Binding Affinities to ROS1 Kinase Publications Scientific Reports
Large Scale Study of Ligand–Protein Relative Binding Free Energy Calculations: Actionable Predictions from Statistically Robust Protocols Publications Journal of Chemical Theory and Computation
Acquisition and Analysis of Times Series of Satellite Data in the Cloud – Lessons From the Field Events
