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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التفاصيل البيبلوغرافية
المؤلف الرئيسي:	Joshua L. Price (1703641) (author)
منشور في:	2025
الموضوعات:	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 </ sub >) conformational stability stapled peptides >< sub </ sub variant relative variant along trends among sufficiently realistic previous experiments physically realistic nonstapled counterparts nonstapled counterpart md simulations intensive nature important strategy g </ functional groups coil variants binding affinity atomistic simulations
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Parallel Temperature Replica-Exchange Molecular Dynamics Simulations Capture the Observed Impact of Stapling on Coiled-Coil Conformational Stability

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