{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,3]],"date-time":"2026-10-03T02:12:29Z","timestamp":1790993549245,"version":"4.1.0"},"reference-count":71,"publisher":"MDPI AG","issue":"23","license":[{"start":{"date-parts":[[2024,11,21]],"date-time":"2024-11-21T00:00:00Z","timestamp":1732147200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"U.S. government (AFOSR\/AOARD)","award":["FA2386-23-1-4021"],"award-info":[{"award-number":["FA2386-23-1-4021"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Materials"],"abstract":"<jats:p>Bombyx mori silk fibroin is a promising biopolymer with notable mechanical strength, biocompatibility, and potential for diverse biomedical applications, such as tissue engineering scaffolds, and drug delivery. These properties are intrinsically linked to the structural characteristics of silk fibroin, making it essential to understand its molecular stability under varying environmental conditions. This study employed molecular dynamics simulations to examine the structural stability of silk I and silk II conformations of silk fibroin under changes in temperature (298 K to 378 K) and pressure (0.1 MPa to 700 MPa). Key parameters, including Root Mean Square Deviation (RMSD), Root Mean Square Fluctuation (RMSF), and Radius of Gyration (Rg) were analyzed, along with non-bonded interactions such as van der Waals and electrostatic potential energy. Our findings demonstrate that both temperature and pressure exert a destabilizing effect on silk fibroin, with silk I exhibiting a higher susceptibility to destabilization compared to silk II. Additionally, pressure elevated the van der Waals energy in silk I, while temperature led to a reduction. In contrast, electrostatic potential energy remained unaffected by these environmental conditions, highlighting stable long-range interactions throughout the study. Silk II\u2019s tightly packed \u03b2-sheet structure offers greater resilience to environmental changes, while the more flexible \u03b1-helices in silk I make it more susceptible to structural perturbations. These findings provide valuable insights into the atomic-level behavior of silk fibroin, contributing to a deeper understanding of its potential for applications in environments where mechanical or thermal stress is a factor. The study underscores the importance of computational approaches in exploring protein stability and supports the continued development of silk fibroin for biomedical and engineering applications.<\/jats:p>","DOI":"10.3390\/ma17235686","type":"journal-article","created":{"date-parts":[[2024,11,21]],"date-time":"2024-11-21T06:57:54Z","timestamp":1732172274000},"page":"5686","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":11,"title":["The Impact of Temperature and Pressure on the Structural Stability of Solvated Solid-State Conformations of Bombyx mori Silk Fibroins: Insights from Molecular Dynamics Simulations"],"prefix":"10.3390","volume":"17","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-1492-7731","authenticated-orcid":false,"given":"Ezekiel Edward","family":"Nettey-Oppong","sequence":"first","affiliation":[{"name":"Department of Biomedical Engineering, Yonsei University, Wonju 26493, Republic of Korea"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8284-7114","authenticated-orcid":false,"given":"Riaz","family":"Muhammad","sequence":"additional","affiliation":[{"name":"Department of Biomedical Engineering, Yonsei University, Wonju 26493, Republic of Korea"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2645-7258","authenticated-orcid":false,"given":"Ahmed","family":"Ali","sequence":"additional","affiliation":[{"name":"Department of Biomedical Engineering, Yonsei University, Wonju 26493, Republic of Korea"},{"name":"Department of Electrical Engineering, Sukkur IBA University, Sukkur 65200, Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5320-1231","authenticated-orcid":false,"given":"Hyun-Woo","family":"Jeong","sequence":"additional","affiliation":[{"name":"Department of Biomedical Engineering, Eulji University, Seongnam 13135, Republic of Korea"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Young-Seek","family":"Seok","sequence":"additional","affiliation":[{"name":"Gangwon-do Agricultural Product Registered Seed Station, Chuncheon 24410, Republic of Korea"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Seong-Wan","family":"Kim","sequence":"additional","affiliation":[{"name":"Department of Agricultural Biology, National Institute of Agricultural Sciences, Rural Development Administration, Wanju 55365, Republic of Korea"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Seung Ho","family":"Choi","sequence":"additional","affiliation":[{"name":"Department of Biomedical Engineering, Yonsei University, Wonju 26493, Republic of Korea"},{"name":"Department of Integrative Medicine, Major in Digital Healthcare, Yonsei University College of Medicine, Seoul 06229, Republic of Korea"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2024,11,21]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"865","DOI":"10.1080\/1061186X.2017.1363212","article-title":"Silk nanoparticles: Proof of lysosomotropic anticancer drug delivery at single-cell resolution","volume":"25","author":"Totten","year":"2017","journal-title":"J. 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