NDLI: Quantitative first principles calculations of protein circular dichroism in the near-ultraviolet† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc00586e Click here for additional data file. Click here for additional data file.

Please wait, while we are loading the content...

Quantitative first principles calculations of protein circular dichroism in the near-ultraviolet† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc00586e Click here for additional data file. Click here for additional data file.

Content Provider	Semantic Scholar
Author	Li, Zhuo Zhe Hirst, Jonathan D.
Copyright Year	2017
Abstract	Vibrational structure in the near-UV circular dichroism (CD) spectra of proteins is an important source of information on protein conformation and can be exploited to study structure and folding. A fully quantitative theory of the relationship between protein conformation and optical spectroscopy would facilitate deeper interpretation of and insight into biophysical and simulation studies of protein dynamics and folding. We have developed new models of the aromatic side chain chromophores toluene, p-cresol and 3-methylindole, which incorporate ab initio calculations of the Franck-Condon effect into first principles calculations of CD using an exciton approach. The near-UV CD spectra of 40 proteins are calculated with the new parameter set and the correlation between the computed and the experimental intensity from 270 to 290 nm is much improved. The contribution of individual chromophores to the CD spectra has been calculated for several mutants and in many cases helps rationalize changes in their experimental spectra. Considering conformational flexibility by using families of NMR structures leads to further improvements for some proteins and illustrates an informative level of sensitivity to side chain conformation. In several cases, the near-UV CD calculations can distinguish the native protein structure from a set of computer-generated misfolded decoy structures.
Starting Page	4318
Ending Page	4333
Page Count	16
File Format	PDF HTM / HTML
DOI	10.1039/c7sc00586e
PubMed reference number	29163925
Journal	Medline
Volume Number	8
Alternate Webpage(s)	http://www.rsc.org/suppdata/c7/sc/c7sc00586e/c7sc00586e1.pdf
Alternate Webpage(s)	http://eprints.nottingham.ac.uk/41574/1/C7SC00586E.pdf
Alternate Webpage(s)	https://doi.org/10.1039/c7sc00586e
Journal	Chemical science
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article

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

Phase stability of the nanolaminates V2Ga2C and (Mo1–xVx)2Ga2C from first-principles calculations† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c6cp00802j Click here for additional data file. Click here for additional data file.

Dynamic multicolor protein labeling in living cells† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc01364g Click here for additional data file. Click here for additional data file. Click here for additional data file.

Harnessing selenocysteine reactivity for oxidative protein folding† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c4sc02379j Click here for additional data file.

First total synthesis of concavine† †Electronic supplementary information (ESI) available. CCDC 1523963. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c6sc05627j Click here for additional data file. Click here for additional data file.

Kinase-templated abiotic reaction† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc01416c Click here for additional data file.

Establishing hierarchy: the chain of events leading to the formation of silicalite-1 nanosheets† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c6sc01295g Click here for additional data file. Click here for additional data file. Click here for additional data file.

Enantioselective synthesis of d-α-amino amides from aliphatic aldehydes† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c5sc00064e Click here for additional data file. Click here for additional data file.

Enantioselective synthesis of d-α-amino amides from aliphatic aldehydes† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c5sc00064e Click here for additional data file. Click here for additional data file.

Emptying and filling a tunnel bronze† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c4sc03748k Click here for additional data file.

Quantitative first principles calculations of protein circular dichroism in the near-ultraviolet† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc00586e Click here for additional data file. Click here for additional data file.

Similar Documents

Phase stability of the nanolaminates V2Ga2C and (Mo1–xVx)2Ga2C from first-principles calculations† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c6cp00802j Click here for additional data file. Click here for additional data file.

Dynamic multicolor protein labeling in living cells† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc01364g Click here for additional data file. Click here for additional data file. Click here for additional data file.

Harnessing selenocysteine reactivity for oxidative protein folding† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c4sc02379j Click here for additional data file.

First total synthesis of concavine† †Electronic supplementary information (ESI) available. CCDC 1523963. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c6sc05627j Click here for additional data file. Click here for additional data file.

Kinase-templated abiotic reaction† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc01416c Click here for additional data file.

Establishing hierarchy: the chain of events leading to the formation of silicalite-1 nanosheets† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c6sc01295g Click here for additional data file. Click here for additional data file. Click here for additional data file.

Enantioselective synthesis of d-α-amino amides from aliphatic aldehydes† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c5sc00064e Click here for additional data file. Click here for additional data file.

Enantioselective synthesis of d-α-amino amides from aliphatic aldehydes† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c5sc00064e Click here for additional data file. Click here for additional data file.

Emptying and filling a tunnel bronze† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c4sc03748k Click here for additional data file.

Quantitative first principles calculations of protein circular dichroism in the near-ultraviolet† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc00586e Click here for additional data file. Click here for additional data file.