Accelerating and Automating the Free Energy Perturbation Absolute Binding Free Energy Calculation with the RED-E Function.
J. Chem. Inf. Model., December, 2023
3D-SMGE: a pipeline for scaffold-based molecular generation and evaluation.
Briefings Bioinform., September, 2023
An Open Source Graph-Based Weighted Cycle Closure Method for Relative Binding Free Energy Calculations.
J. Chem. Inf. Model., January, 2023
Free energy perturbation-based large-scale virtual screening for effective drug discovery against COVID-19.
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Int. J. High Perform. Comput. Appl., 2023