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Found 2 papers, 1 papers with code
Learned Mappings for Targeted Free Energy Perturbation between Peptide Conformations
Targeted free energy perturbation uses an invertible mapping to promote configuration space overlap and the convergence of free energy estimates.
Using the Fast Fourier Transform in Binding Free Energy Calculations
According to implicit ligand theory, the standard binding free energy is an exponential average of the binding potential of mean force (BPMF), an exponential average of the interaction energy between the ligand apo ensemble and a rigid receptor.
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