Parallel Temperature Replica-Exchange Molecular Dynamics Simulations Capture the Observed Impact of Stapling on Coiled-Coil Conformational Stability

Parallel Temperature Replica-Exchange Molecular Dynamics Simulations Capture the Observed Impact of Stapling on Coiled-Coil Conformational Stability

Macrocyclization or stapling is an important strategy for increasing the conformational stability and target-binding affinity of peptides and proteins, especially in therapeutic contexts. Atomistic simulations of such stapled peptides and proteins could help rationalize existing experimental data an...

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Bibliographic Details
Main Author: Joshua L. Price (1703641) (author)
Published: 2025
Subjects:
Biophysics
Biochemistry
Biotechnology
Computational Biology
Biological Sciences not elsewhere classified
Chemical Sciences not elsewhere classified
Physical Sciences not elsewhere classified
Information Systems not elsewhere classified
values closely match
standard approaches exist
provide predictive tools
parallel temperature replica
force fields required
resulting simulations would
peptide conformational stability
force field parameters
several stapled coiled
new stapled peptides
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conformational stability
stapled peptides
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variant relative
variant along
trends among
sufficiently realistic
previous experiments
physically realistic
nonstapled counterparts
nonstapled counterpart
md simulations
intensive nature
important strategy
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functional groups
coil variants
binding affinity
atomistic simulations
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