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Drude2019IDPC polarizable force field reveals structure-function relationship of insulin.

International journal of biological macromolecules - 1 Nov 2024

Cui Xiaochen, Zheng Zhuoqi, Rahman Mueed Ur, Hong Xiaokun, Ji Xiaoyue, Li Zhengxin, Chen Hai-Feng

Abstract excerpt

Intrinsically disordered proteins (IDPs) lack stable tertiary structures under physiological conditions, yet play key roles in biological processes and associated with human complex diseases. Their conformational characteristics and high content of charged residues make the use of polarizable force fields an advantageous for simulating IDPs. The Drude2019IDP polarizable force field, previously introduced, has...

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Dipeptides
Insulin
Intrinsically Disordered Proteins
Markov Chains
Molecular Dynamics Simulation

Methodology Data sources Editorial policy Privacy About Contact Helena Bioinformatics

Protein Conformation

Structure-Activity Relationship

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PMID: 39366599
DOI: 10.1016/j.ijbiomac.2024.136256

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