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Molecular dynamics

In-silico selection of peptides for the recognition of imidacloprid

Sarah Aldulaijan

published 12 Dec 2023

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

Mahvash Farajzadeh-Dehkordi, Ladan Mafakher, Abbas Harifi, Fatemeh Samiee-Rad, Babak Rahmani

published 28 Nov 2023

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

Tadsanee Awang, Phoom Chairatana, Prapasiri Pongprayoon

published 21 Nov 2023

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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, Shams Tabrez, Torki A. Zughaibi, Mohd Rehan

published 09 Nov 2023

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

Harshita Sharma, Rakesh Sehgal, Nishant Shekhar, Gaurav Shoeran, Upninder Kaur, Bikash Medhi

published 06 Nov 2023

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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, Subhankar Mandal, Hemanth Vikram P. R., Junqi Liu, Namitha B. M., Di Zhao, Prashanth Vishwanath, Gurupadayya B. M., Ruitai Fan

published 01 Nov 2023

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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, Md. A. K. Azad, Ajoy Kumer, Unesco Chakma, Md. Rezaul Islam, Nobendu Mukerjee, Md. Mominur Rahman, Imren Bayıl, Summya Rashid, Rohit Sharma

published 12 Oct 2023

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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

published 10 Oct 2023

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Investigation of the impact of nonsynonymous mutations on thyroid peroxidase dimer

Mst. Noorjahan Begum, Rumana Mahtarin, Sinthyia Ahmed, Imrul Shahriar, Shekh Rezwan Hossain, Md. Waseque Mia, Syed Saleheen Qadri, Firdausi Qadri, Kaiissar Mannoor, Sharif Akhteruzzaman

published 12 Sep 2023

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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

published 08 Sep 2023

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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, Kiana Shahzamani, Sepideh Jafari, Hossein Mirhendi, Mohamad Reza Ganjalikhany

published 08 Sep 2023

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Dissociation process of polyalanine aggregates by free electron laser irradiation

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

published 08 Sep 2023

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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, Md. Asad Ullah, Rajesh B. Patil, Tanjin Barketullah Robin, Nafisa Nawal, Talha Zubair, Syed Iftakhar Mahamud, Mohammad Najmul Sakib, Nafisa Nawal Islam, Md. Abdul Khaleque, Nurul Absar, Abdullah Mohammad Shohael

published 08 Sep 2023

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