Special Issue—The Conformational Universe of Proteins and Peptides: Tales of Order and Disorder

Leone, Marilisa

doi:10.3390/molecules26123716

Molecules

2021

DOI: 10.3390/molecules26123716

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Special Issue—The Conformational Universe of Proteins and Peptides: Tales of Order and Disorder

Marilisa Leone

Abstract: Among biological macromolecules, proteins hold prominent roles in a vast array of physiological and pathological processes [...]

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2022

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Conformational Effects of Mutations and Spherical Confinement in Small Peptides through Hybrid Multi‐Population Genetic Algorithms

González-Olvera

Olivares‐Quiroz

2022

Macro Theory & Simulations

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In this work the role of spherical confinement combined with single and block mutations in small peptides on the onset of specific conformational states is analyzed. An intramolecular potential for the polypeptide chain, composed by a bending term plus a Lennard‐Jones type long range potential is proposed. For the intermolecular interaction with the sphere an integrated Lennard‐Jones (LJ) type potential is used between monomers and the sphere surface. To compute the set of minima values for the total intra and intermolecular potential a combination of a multi‐population genetic algorithm and an hybridized Nelder—Mead simplex algorithm are used, that yield to a larger degree of precision in the prediction of the set of minima potential energy values. To characterize the conformational states of the peptides the gyration tensor, radius of gyration, the asphericity, and the linear anisotropy are computed, and the influence of single‐point and block mutations on the most energetically stable conformations are assed. Results suggest that the spherical confinement does have a significant influence of the polymer conformations; and single‐point mutations introduced along the chain also have a prominent role on peptide's folded states. This opens up the possibility to targeted‐designed peptides with particular and desired properties upon folding.

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Conformational Effects of Mutations and Spherical Confinement in Small Peptides through Hybrid Multi‐Population Genetic Algorithms

González-Olvera

Olivares‐Quiroz

2022

Macro Theory & Simulations

View full text Add to dashboard Cite

show abstract

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Special Issue—The Conformational Universe of Proteins and Peptides: Tales of Order and Disorder

Abstract: Among biological macromolecules, proteins hold prominent roles in a vast array of physiological and pathological processes [...]

Cited by 1 publication

References 18 publications

Conformational Effects of Mutations and Spherical Confinement in Small Peptides through Hybrid Multi‐Population Genetic Algorithms

Conformational Effects of Mutations and Spherical Confinement in Small Peptides through Hybrid Multi‐Population Genetic Algorithms

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