Energy funneling and macromolecular conformational dynamics

A 2D Raman correlation study of PEG melting

Ashok Zachariah Samuel, Siva Umapathy

Research output: Contribution to journalArticle

16 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 languageEnglish
Pages (from-to)330-336
Number of pages7
JournalPolymer Journal
Volume46
Issue number6
DOIs
Publication statusPublished - 2014
Externally publishedYes

Fingerprint

Polyethylene glycols
Melting
Polymers
Structural dynamics
Crystallization
Density functional theory
Raman spectroscopy
Proteins

Keywords

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

ASJC Scopus subject areas

  • Polymers and Plastics
  • Materials Chemistry

Cite this

Energy funneling and macromolecular conformational dynamics : A 2D Raman correlation study of PEG melting. / Samuel, Ashok Zachariah; Umapathy, Siva.

In: Polymer Journal, Vol. 46, No. 6, 2014, p. 330-336.

Research output: Contribution to journalArticle

@article{29522383d27a4c93a242af4a1f2ed5db,
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",
year = "2014",
doi = "10.1038/pj.2014.10",
language = "English",
volume = "46",
pages = "330--336",
journal = "Polymer Journal",
issn = "0032-3896",
publisher = "Nature Publishing Group",
number = "6",

}

TY - JOUR

T1 - Energy funneling and macromolecular conformational dynamics

T2 - A 2D Raman correlation study of PEG melting

AU - Samuel, Ashok Zachariah

AU - Umapathy, Siva

PY - 2014

Y1 - 2014

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.

AB - 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.

KW - Gauche effect

KW - Melting dynamics

KW - Polyethylene glycol

KW - Raman spectroscopy

KW - Two-dimensional correlation

UR - http://www.scopus.com/inward/record.url?scp=84901985106&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84901985106&partnerID=8YFLogxK

U2 - 10.1038/pj.2014.10

DO - 10.1038/pj.2014.10

M3 - Article

VL - 46

SP - 330

EP - 336

JO - Polymer Journal

JF - Polymer Journal

SN - 0032-3896

IS - 6

ER -