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Molecular dynamics

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

Different aspects in explaining how mutations could affect the binding mechanism of receptor binding domain of SARS-CoV-2 spike protein in interaction with ACE2

Farzaneh Jafary, Farzane Abasi Joozdani, [ ... ], Mohamad Reza Ganjalikhany

Dissociation process of polyalanine aggregates by free electron laser irradiation

Hisashi Okumura, Satoru G. Itoh, Heishun Zen, Kazuhiro Nakamura

An immunoinformatics and extended molecular dynamics approach for designing a polyvalent vaccine against multiple strains of Human T-lymphotropic virus (HTLV)

Abu Tayab Moin, Nurul Amin Rani, [ ... ], Abdullah Mohammad Shohael

Probing the substrate binding modes and catalytic mechanisms of BLEG-1, a promiscuous B3 metallo-β-lactamase with glyoxalase II properties

Shaw Xian Au, Azyyati Mohd Padzil, [ ... ], Yahaya M. Normi

Interaction of biomolecules with anatase, rutile and amorphous TiO₂ surfaces: A molecular dynamics study

Tamás Tarjányi, Ferenc Bogár, [ ... ], Zsolt Tóth

A computational approach to fighting type 1 diabetes by targeting 2C Coxsackie B virus protein with flavonoids

Shahid Ullah, Zilong Zheng, [ ... ], Tianshun Gao

Discovery of novel RARα agonists using pharmacophore-based virtual screening, molecular docking, and molecular dynamics simulation studies

Atefeh Ghorayshian, Mahshid Danesh, Tahereh Mostashari-Rad, Afshin fassihi

Exploring the potential of approved drugs for triple-negative breast cancer treatment by targeting casein kinase 2: Insights from computational studies

Tagyedeen H. Shoaib, Walaa Ibraheem, [ ... ], Abdulrahim A. Alzain

SuperNatural inhibitors to reverse multidrug resistance emerged by ABCB1 transporter: Database mining, lipid-mediated molecular dynamics, and pharmacokinetics study

Mahmoud A. A. Ibrahim, Khlood A. A. Abdeljawaad, [ ... ], Mohamed-Elamir F. Hegazy

Enhancing the thermostability of Streptomyces cyaneofuscatus strain Ms1 tyrosinase by multi-factors rational design and molecular dynamics simulations

Zhengtao Li, Chen Zhao, Duanhua Li, Lu Wang

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