Spider silk is renowned for its exceptional toughness, with the strongest dragline silk composed of two proteins, MaSp1 and MaSp2, featuring central repetitive sequences and nonrepetitive terminal domains. Although these sequences to spider silk's strength and toughness, the specific roles of MaSp1 and MaSp2 at the atomic level remain unclear. Using AlphaFold3 models and molecular dynamics (MD) simulations, we constructed models of MaSp1 and MaSp2 and validated their stability. Steered molecular dynamics (SMD) simulations showed that MaSp2 resists lateral stretching, whereas MaSp1 exhibited better extensibility. During longitudinal stretching, MaSp1 formed cavities, whereas MaSp2 stretched uniformly. Hydrogen bonds involving GLN and SER in MaSp1 were strong, whereas those involving Tyr307 were prone to breakage, potentially weakening toughness. These results indicate that MaSp1 enhances extensibility, whereas MaSp2 imparts greater toughness. This study offers key molecular insights into spider silk's strength, informing the design of artificial fibers.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/acs.biomac.4c01398 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Investigation the CMP process of 6 H-SiC in HO solution with ReaxFF molecular dynamics simulation.
Sci Rep
January 2025
College of Mechanical Engineering, Zhejiang University of Technology, No.18, Chaowang Road, Hangzhou, 310014, Zhejiang Province, China.
To observe the chemical mechanical polishing (CMP) process at the atomic scale, reactive force field molecular dynamics (ReaxFF-MD) was employed to simulate the polishing of 6 H-SiC under three conditions: dry, pure water, and HO solution. This study examined the reactants on the surface of 6 H-SiC during the reaction in the HO solution, along with the dissociation and adsorption processes of HO and water molecules. The mechanisms for atom removal during the CMP process were elucidated.
View Article and Find Full Text PDFEpidemiological and genetic charateristics of Vibrio vulnificus from diverse sources in China during 2012-2023.
Commun Biol
January 2025
School of Global Health, Chinese Center for Tropical Diseases Research, Shanghai Jiao Tong University School of Medicine, Shanghai, China.
Vibrio vulnificus is a significant zoonotic pathogen that causes severe vibriosis in humans and fish. The lack of a national annual surveillance program in China has hindered understanding of its epidemiological characteristics and genetic diversity. This study characterized 150 V.
View Article and Find Full Text PDFExploring pyrazolines as potential inhibitors of NSP3-macrodomain of SARS-CoV-2: synthesis and in silico analysis.
Sci Rep
January 2025
Bioinformatics Centre, Savitribai Phule Pune University, Pune, Maharashtra, 411007, India.
COVID-19 has proved to be a global health crisis during the pandemic, and the emerging JN.1 variant is a potential threat. Therefore, finding alternative antivirals is of utmost priority.
View Article and Find Full Text PDFRnd3 protects against doxorubicin-induced cardiotoxicity through inhibition of PANoptosis in a Rock1/Drp1/mitochondrial fission-dependent manner.
Cell Death Dis
January 2025
Department of Cardiology, Xijing Hospital, Fourth Military Medical University, Xi'an, Shaanxi, China.
Doxorubicin, a representative drug of the anthracycline class, is widely used in cancer treatment. However, Doxorubicin-induced cardiotoxicity (DIC) presents a significant challenge in its clinical application. Mitochondrial dysfunction plays a central role in DIC, primarily through disrupting mitochondrial dynamics.
View Article and Find Full Text PDFVacuum electrospray deposition for face-on orientation and interface preservation in organic photovoltaics.
Sci Rep
January 2025
Department of Physics, Yonsei University, 50 Yonsei-ro, Seodaemun-gu, Seoul, 03722, Republic of Korea.
Despite recent advancements in organic photovoltaics (OPVs), further improvements in power conversion efficiency (PCE) and device lifetime are necessary for commercial viability. Strategies such as optimizing the molecular orientation and minimizing the charge traps of organic films are particularly effective in enhancing photovoltaic performance. In this study, we successfully utilized vacuum electrospray deposition (VESD) to achieve favourable face-on stacking geometries while preserving the integrity of the interfaces in poly(3-hexylthiophene-2,5-diyl) (P3HT): [6,6]-phenyl-C-butyric acid methyl ester (PCBM) bulk heterojunction (BHJ) films.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!