Scoring Conformational Metastability of Macrocyclic Peptides with Binding Pose Metadynamics

Scoring Conformational Metastability of Macrocyclic Peptides with Binding Pose Metadynamics

Potency optimization of macrocyclic peptides can include both modifying intermolecular interactions and modifying the conformational stability of the bioactive conformation. However, the number of possible modifications is vast. To identify modifications that enhance the stability of the binding con...

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Bibliographic Details
Main Author: Ryan Dykstra (5418395) (author)
Other Authors: Dan Sindhikara (4337158) (author)
Published: 2025
Subjects:
Biophysics
Biochemistry
Biotechnology
Cancer
Computational Biology
Biological Sciences not elsewhere classified
Chemical Sciences not elsewhere classified
rigorous rest2 simulations
rest2 simulations converge
experimentally measured potencies
rigorous sampling methods
scoring conformational metastability
modifying intermolecular interactions
estimates conformational metastability
state sampling methods
binding pose metastability
sampling methods
binding pose
bioactive state
binding conformations
conformational stability
similar compound
silico method
quickly estimating
properly isolate
possible modifications
modified molecules
macrocyclic peptides
identify modifications
experimental affinities
effective manner
conformational effect
common case
chemical modifications
benchmark calculations
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