NDLI: Secondary structure elements in polylactic acid models

Content Provider	Springer Nature Link
Author	Irsai, Izabella Majdik, Cornelia Lupan, Alexandru Silaghi Dumitrescu, Radu
Copyright Year	2011
Abstract	Geometry optimization results are reported on putative elements of secondary structure in decameric units of polylactic acid (PLA) analogous to those seen in protein structure—helical structures (α, π, 3$_{10}$) as well as a β-sheet—employing molecular mechanics, semiempirical, ab initio and density functional methods. The four possible structures of the deca-PLA are generally predicted, with all methods to be within ~15 kcal/mol of each other, with the more stable conformation varying depending on the method employed. The highest-level method employed here (M062x/6-311+G**) predicts that the α, π and 3$_{10}$ structures have very similar energies, with π slightly favored by values within the error limits of the method; this is in contrast with results obtained with less accurate semiempirical and empirical methods, which predict larger differences and other structures as favorites. Relative energies of poly-l and poly-d,l lactic acid structures indicate the former to be energetically-favored over the latter. Three types of weak interactions appear to dictate the relative stabilities of secondary structure elements in polylactic acid structures.
Starting Page	703
Ending Page	733
Page Count	31
File Format	PDF
ISSN	02599791
Journal	Journal of Mathematical Chemistry
Volume Number	50
Issue Number	4
e-ISSN	15728897
Language	English
Publisher	Springer Netherlands
Publisher Date	2011-10-08
Publisher Place	Dordrecht
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Polylactic acid structure Molecular modeling Noncovalent interaction DFT Math. Applications in Chemistry Theoretical and Computational Chemistry Physical Chemistry
Content Type	Text
Resource Type	Article
Subject	Applied Mathematics Chemistry

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

RNA Secondary Structure 3D Graphical Representation Without Degeneracy

Mathematical modeling for chemistry-related applications

Logical Models of Molecular Shapes and Their Families

Statistical properties of spectra of chloronaphthalenes

The Algebraic Structure of Physical Quantities

A mathematical definition of molecular structure – open problem

One-two descriptor

Dimension‐dependent two‐electron Hamiltonian matrix elements

Wavelets for electronic structure calculations

Secondary structure elements in polylactic acid models

Similar Documents

RNA Secondary Structure 3D Graphical Representation Without Degeneracy

Mathematical modeling for chemistry-related applications

Logical Models of Molecular Shapes and Their Families

Statistical properties of spectra of chloronaphthalenes

The Algebraic Structure of Physical Quantities

A mathematical definition of molecular structure – open problem

One-two descriptor

Dimension‐dependent two‐electron Hamiltonian matrix elements

Wavelets for electronic structure calculations

Secondary structure elements in polylactic acid models