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Molecular dynamics

Mechanistic inhibition of herpes simplex virus-1 UL21 immune-evasion function by natural-product scaffolds: A multi-tier docking, dynamics, and energetic profiling approach

Muhammad Suleman, Imtiaz Ali, [ ... ], Hadi M. Yassine

Leveraging bioinformatics approaches for drug repositioning in space radiation protection

Thomas E. Diaz, Joseph A. Kerrigan Jr, Dawn E. Bowles, Yared H. Kidane

Computational prediction of a multi-epitope Human Metapneumovirus vaccine candidate through integrated reverse vaccinology and pan-genomic approaches

Nazia Fairooz Alam, Moumita Chakrabarty, [ ... ], Md Mohaimenul Islam Tareq

A bioinformatic single-cell and structure-informed framework identifies a baicalin–CA2–keratinocyte state axis in atopic dermatitis

Boyan Yang, Guilin Zhou, Jun Dai

UPLC-MS metabolite profiling and antioxidant efficacy of Neopestalotiopsisclavispora isolated from Oroxylum indicum (L.) Kurz Stem Bark

Sushma Swaroopa, Amshumala Bhoothakallu Lolajaksha, [ ... ], Sharmila Kameyanda Poonacha

Repositioning antiviral phytoconstituents as broad-spectrum inhibitors of influenza A neuraminidase and human metapneumovirus fusion protein

Nouh Mounadi, Hassan Nour, [ ... ], Samir Chtita

Integrated computational analysis prioritizes candidate targets and pathways linking ochratoxin A exposure to hepatocellular carcinoma

Shili Yang, Huaiquan Liu, [ ... ], Bo Chen

Computational identification and evaluation of Adenium obesum phytochemicals as potential EGFR inhibitors for targeted therapy against non-small-cell lung cancer

Md. Naziur Rahman, Abu Yousuf Hossin, [ ... ], Ajoy Kumer

Phycocyanobilin: A potential bioactive compound from Arthrospira platensis targeting LYN protein associated with systemic lupus erythematosus

Amnart Chaiprasert, Ping Han, Teeraphan Laomettachit, Marasri Ruengjitchatchawalya

Identification of novel peripherally restricted risperidone-like dopamine D2 receptor antagonists for prolactin-mediated neuroprotection through a multi-stage in silico screening

Shinhyun Kim, Won Hee Jo, Jae Ok Cha, Min-Sun Kim

Anisotropic fracture mechanisms and crack-mediated mechanical degradation in trigraphene nanosheets: A molecular dynamics study

Yuan Cheng, Yanting Sun

Molecular dynamics simulation study on macroscopic mechanical deterioration and microscopic hydration mechanism of mudstone

Lidong Hou, Shaojie Li, [ ... ], Ziyang Zhu

Network pharmacology and molecular simulation study on the multi-target gene regulatory mechanism of Isatis indigotica against hepatic inflammation

XueRu Li, Yang Wang, [ ... ], XiaoLu Chen

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