Analyzing peptide torsional dynamics : an angular-displacement PCA pipeline for short-horizon prediction from molecular dynamics

Analyzing the conformational dynamics of short peptides from molecular dynamics (MD) simulations remains challenging. The high dimensionality of torsional space and the periodic nature of dihedral angles complicate statistical analysis and dimensionality reduction. This work presents an integrated c...

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Bibliographic Details

Main Author:	Fleitas Albrizzi, Luis Fernando (author)
Other Authors:	Gayoso Domínguez, Osmar Gabriel (author), Colbes Sanabria, José Domingo (author), Di Lella, Santiago (author), Schaerer Serra, Christian Emilio (author), Cabarcas Álvarez Cruz, Amaury (author)
Format:	article
Language:	English
Published:	2026
Subjects:	13. Avance general del conocimiento: I+D financiada con fuentes distintas a los FGU 13.1. I+D relativa a las Ciencias Naturales Chemical structure Computational chemistry Mathematical methods Molecular dynamics Peptides and proteins 1. Ciencias Naturales 1.2. Ciencias físicas (astronomía y ciencias del espacio, física, otras áreas afines) 2. Ingeniería y Tecnología 2.5. Ingeniería de los Materiales
Online Access:	https://doi.org/10.1021/acs.jpca.5c07760 http://hdl.handle.net/20.500.14066/4799
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