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Molecular dynamics

Designing of a new multi-epitope vaccine against Leishmania major using Leish-F1 epitopes: An In-silico study

Mahsa Rabienia, Nahid Mortazavidehkordi, [ ... ], Akbar Farjadfar

Targeting Sirtuin 1 for therapeutic potential: Drug repurposing approach integrating docking and molecular dynamics simulations

Mohammed Alrouji, Fahad A. Alhumaydhi, [ ... ], Anas Shamsi

Binding selectivity analysis of AURKs inhibitors through molecular dynamics simulation studies

Rima D. Alharthy, Ghulam Fatima, [ ... ], Muhammad Muddassar

In-silico selection of peptides for the recognition of imidacloprid

Sarah Aldulaijan

Computational analysis of the functional and structural impact of the most deleterious missense mutations in the human Protein C

Mahvash Farajzadeh-Dehkordi, Ladan Mafakher, [ ... ], Babak Rahmani

Molecular dynamics simulations of human α-defensin 5 (HD5) crossing gram-negative bacterial membrane

Tadsanee Awang, Phoom Chairatana, Prapasiri Pongprayoon

Synergistic inhibition of glioblastoma multiforme through an in-silico analysis of luteolin and ferulic acid derived from Angelica sinensis and Cannabis sativa: Advancements in computational therapeutics

Mohd Suhail, Mohammad Tarique, [ ... ], Mohd Rehan

Antiparasitic effect of Farnesol against Leishmania major: A rationale from in vitro and in silico investigations

Harshita Sharma, Rakesh Sehgal, [ ... ], Bikash Medhi

Screening fructosamine-3-kinase (FN3K) inhibitors, a deglycating enzyme of oncogenic Nrf2: Human FN3K homology modelling, docking and molecular dynamics simulations

Narasimha M. Beeraka, Jin Zhang, [ ... ], Ruitai Fan

A drug design strategy based on molecular docking and molecular dynamics simulations applied to development of inhibitor against triple-negative breast cancer by Scutellarein derivatives

Shopnil Akash, Farjana Islam Aovi, [ ... ], Rohit Sharma

Designing peptides predicted to bind to the omicron variant better than ACE2 via computational protein design and molecular dynamics

Thassanai Sitthiyotha, Wantanee Treewattanawong, Surasak Chunsrivirot

Investigation of the impact of nonsynonymous mutations on thyroid peroxidase dimer

Mst. Noorjahan Begum, Rumana Mahtarin, [ ... ], Sharif Akhteruzzaman

Repurposing of approved drugs for targeting CDK4/6 and aromatase protein using molecular docking and molecular dynamics studies

Fatima A. yousif, Abdulrahim A. Alzain, Alhafez M. Alraih, Walaa Ibraheem

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