Energy funneling and macromolecular conformational dynamics: A 2D Raman correlation study of PEG melting

Ashok Zachariah Samuel; Siva Umapathy

doi:10.1038/pj.2014.10

Energy funneling and macromolecular conformational dynamics: A 2D Raman correlation study of PEG melting

Ashok Zachariah Samuel, Siva Umapathy

Research output: Contribution to journal › Article › peer-review

23 Citations (Scopus)

Abstract

Cascading energy landscapes through funneling has been postulated as a mechanistic route for achieving the lowest energy configuration of a macromolecular system (such as proteins and polymers). In particular, understanding the molecular mechanism for the melting and crystallization of polymers is a challenging fundamental question. The structural modifications that lead to the melting of poly(ethylene glycol) (PEG) are investigated here. Specific Raman bands corresponding to different configurations of the PEG chain have been identified, and the molecular structural dynamics of PEG melting have been addressed using a combination of Raman spectroscopy, 2D Raman correlation and density functional theory (DFT) calculations. The melting dynamics of PEG have been unambiguously explained along the C-O bond rotation coordinate.

Original language	English
Pages (from-to)	330-336
Number of pages	7
Journal	Polymer Journal
Volume	46
Issue number	6
DOIs	https://doi.org/10.1038/pj.2014.10
Publication status	Published - 2014 Jun
Externally published	Yes

Keywords

Gauche effect
Melting dynamics
Polyethylene glycol
Raman spectroscopy
Two-dimensional correlation

ASJC Scopus subject areas

Polymers and Plastics
Materials Chemistry

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title = "Energy funneling and macromolecular conformational dynamics: A 2D Raman correlation study of PEG melting",

abstract = "Cascading energy landscapes through funneling has been postulated as a mechanistic route for achieving the lowest energy configuration of a macromolecular system (such as proteins and polymers). In particular, understanding the molecular mechanism for the melting and crystallization of polymers is a challenging fundamental question. The structural modifications that lead to the melting of poly(ethylene glycol) (PEG) are investigated here. Specific Raman bands corresponding to different configurations of the PEG chain have been identified, and the molecular structural dynamics of PEG melting have been addressed using a combination of Raman spectroscopy, 2D Raman correlation and density functional theory (DFT) calculations. The melting dynamics of PEG have been unambiguously explained along the C-O bond rotation coordinate.",

keywords = "Gauche effect, Melting dynamics, Polyethylene glycol, Raman spectroscopy, Two-dimensional correlation",

author = "Samuel, {Ashok Zachariah} and Siva Umapathy",

note = "Funding Information: We thank DST, DRDO and IISc for financial support. We thank S Ramakrishnan for his valuable suggestions and discussions. AZS thanks CSIR for a fellowship. SU acknowledges the JC Bose Fellowship from DST.",

year = "2014",

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doi = "10.1038/pj.2014.10",

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volume = "46",

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AU - Samuel, Ashok Zachariah

AU - Umapathy, Siva

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N2 - Cascading energy landscapes through funneling has been postulated as a mechanistic route for achieving the lowest energy configuration of a macromolecular system (such as proteins and polymers). In particular, understanding the molecular mechanism for the melting and crystallization of polymers is a challenging fundamental question. The structural modifications that lead to the melting of poly(ethylene glycol) (PEG) are investigated here. Specific Raman bands corresponding to different configurations of the PEG chain have been identified, and the molecular structural dynamics of PEG melting have been addressed using a combination of Raman spectroscopy, 2D Raman correlation and density functional theory (DFT) calculations. The melting dynamics of PEG have been unambiguously explained along the C-O bond rotation coordinate.

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KW - Gauche effect

KW - Melting dynamics

KW - Polyethylene glycol

KW - Raman spectroscopy

KW - Two-dimensional correlation

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Energy funneling and macromolecular conformational dynamics: A 2D Raman correlation study of PEG melting

Abstract

Keywords

ASJC Scopus subject areas

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