Unraveling the impact of high-order silk structures on molecular drug binding and release behaviors

Thidarat Wongpinyochit, Antony D. Vassileiou, Sukriti Gupta, Samir H. Mushrif, Blair F. Johnston, F. Philipp Seib

Research output: Contribution to journalArticlepeer-review

8 Citations (Scopus)
9 Downloads (Pure)


Silk continues to amaze: over the past decade, new research threads have emerged that include the use of silk fibroin for advanced pharmaceutics, including its suitability for drug delivery. Despite this ongoing interest, the details of silk fibroin structures and their subsequent drug interactions at the molecular level remain elusive, primarily because of the difficulties encountered in modeling the silk fibroin molecule. Here, we generated an atomistic silk model containing amorphous and crystalline regions. We then exploited advanced well-tempered metadynamics simulations to generate molecular conformations that we subsequently exposed to classical molecular dynamics simulations to monitor both drug binding and release. Overall, this study demonstrated the importance of the silk fibroin primary sequence, electrostatic interactions, hydrogen bonding, and higher order conformation in the processes of drug binding and release.
Original languageEnglish
Pages (from-to)4278-4284
Number of pages7
JournalJournal of Physical Chemistry Letters
Issue number15
Early online date18 Jul 2019
Publication statusPublished - 1 Aug 2019


  • well-tempered metadynamics
  • molecular dynamics simulation
  • drug binding and release


Dive into the research topics of 'Unraveling the impact of high-order silk structures on molecular drug binding and release behaviors'. Together they form a unique fingerprint.

Cite this