Investigation of the MDM2-binding potential of de novo designed peptides using enhanced sampling simulations

Durojaye, Olanrewaju Ayodeji; Yekeen, Abeeb Abiodun; Idris, Mukhtar Oluwaseun; Okoro, Nkwachukwu Oziamara; Odiba, Arome Solomon; Nwanguma, Bennett Chima

doi:10.1016/j.ijbiomac.2024.131840

International Journal of Biological Macromolecules

2024

DOI: 10.1016/j.ijbiomac.2024.131840

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Investigation of the MDM2-binding potential of de novo designed peptides using enhanced sampling simulations

Olanrewaju Ayodeji Durojaye,

Abeeb Abiodun Yekeen,

Mukhtar Oluwaseun Idris

et al.

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Cited by 2 publications

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Revolutionizing drug discovery: an AI-powered transformation of molecular docking

Fadahunsi,

Uzoeto,

Okoro

et al. 2024

Med Chem Res

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Revolutionizing drug discovery: an AI-powered transformation of molecular docking

Fadahunsi,

Uzoeto,

Okoro

et al. 2024

Med Chem Res

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AlphaFold-latest: revolutionizing protein structure prediction for comprehensive biomolecular insights and therapeutic advancements

Uzoeto,

Cosmas,

Bakare

et al. 2024

Beni-Suef Univ J Basic Appl Sci

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Breakthrough achievements in protein structure prediction have occurred recently, mostly due to the advent of sophisticated machine learning methods and significant advancements in algorithmic approaches. The most recent version of the AlphaFold model, known as “AlphaFold-latest,” which expands the functionalities of the groundbreaking AlphaFold2, is the subject of this article. The goal of this novel model is to predict the three-dimensional structures of various biomolecules, such as ions, proteins, nucleic acids, small molecules, and non-standard residues. We demonstrate notable gains in precision, surpassing specialized tools across multiple domains, including protein–ligand interactions, protein–nucleic acid interactions, and antibody–antigen predictions. In conclusion, this AlphaFold framework has the ability to yield atomically-accurate structural predictions for a variety of biomolecular interactions, hence facilitating advancements in drug discovery.

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Investigation of the MDM2-binding potential of de novo designed peptides using enhanced sampling simulations

Cited by 2 publications

References 58 publications

Revolutionizing drug discovery: an AI-powered transformation of molecular docking

Revolutionizing drug discovery: an AI-powered transformation of molecular docking

AlphaFold-latest: revolutionizing protein structure prediction for comprehensive biomolecular insights and therapeutic advancements

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