Search Results for author: David D. L. Minh

Found 2 papers, 1 papers with code

Learned Mappings for Targeted Free Energy Perturbation between Peptide Conformations

no code implementations24 Jun 2023 Soohaeng Yoo Willow, Lulu Kang, David D. L. Minh

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

1 code implementation27 Jul 2017 Trung Hai Nguyen, Huan-Xiang Zhou, David D. L. Minh

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.

Molecular Docking

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