Vote for your favorite mineral in #MinCup25! - Jeremejevite vs. Haüyne
Are you ready for a battle of the blues? In a match of newcomers, volcanic gem hauyne is taking on rare jeremejevite.
Log InRegister
Quick Links : The Mindat ManualThe Rock H. Currier Digital LibraryMindat Newsletter [Free Download]
Home PageAbout MindatThe Mindat ManualHistory of MindatCopyright StatusWho We AreContact UsAdvertise on Mindat
Donate to MindatCorporate SponsorshipSponsor a PageSponsored PagesMindat AdvertisersAdvertise on Mindat
Learning CenterWhat is a mineral?The most common minerals on earthInformation for EducatorsMindat ArticlesThe ElementsThe Rock H. Currier Digital LibraryGeologic Time
Minerals by PropertiesMinerals by ChemistryAdvanced Locality SearchRandom MineralRandom LocalitySearch by minIDLocalities Near MeSearch ArticlesSearch GlossaryMore Search Options
Search For:
Mineral Name:
Locality Name:
Keyword(s):
 
The Mindat ManualAdd a New PhotoRate PhotosLocality Edit ReportCoordinate Completion ReportAdd Glossary Item
Mining CompaniesStatisticsUsersMineral MuseumsClubs & OrganizationsMineral Shows & EventsThe Mindat DirectoryDevice SettingsThe Mineral Quiz
Photo SearchPhoto GalleriesSearch by ColorNew Photos TodayNew Photos YesterdayMembers' Photo GalleriesPast Photo of the Day GalleryPhotography

Cai, Kaicong, Zheng, Xuan, Du, Fenfen (2017) Electrostatic frequency maps for amide-I mode of β-peptide: Comparison of molecular mechanics force field and DFT calculations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 183. 150-157 doi:10.1016/j.saa.2017.04.022

Advanced
   -   Only viewable:
Reference TypeJournal (article/letter/editorial)
TitleElectrostatic frequency maps for amide-I mode of β-peptide: Comparison of molecular mechanics force field and DFT calculations
JournalSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
AuthorsCai, KaicongAuthor
Zheng, XuanAuthor
Du, FenfenAuthor
Year2017 (August)Volume183
PublisherElsevier BV
DOIdoi:10.1016/j.saa.2017.04.022Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID16398843Long-form Identifiermindat:1:5:16398843:0
GUID0
Full ReferenceCai, Kaicong, Zheng, Xuan, Du, Fenfen (2017) Electrostatic frequency maps for amide-I mode of β-peptide: Comparison of molecular mechanics force field and DFT calculations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 183. 150-157 doi:10.1016/j.saa.2017.04.022
Plain TextCai, Kaicong, Zheng, Xuan, Du, Fenfen (2017) Electrostatic frequency maps for amide-I mode of β-peptide: Comparison of molecular mechanics force field and DFT calculations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 183. 150-157 doi:10.1016/j.saa.2017.04.022
In(2017) Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Vol. 183. Elsevier BV

See Also

These are possibly similar items as determined by title/reference text matching only.

Cai, Kaicong, Su, Tingting, Lin, Shen, Zheng, Renhui (2014) Molecular mechanics force field-based general map for the solvation effect on amide I probe of peptide in different micro-environments. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 117. 548-556 doi:10.1016/j.saa.2013.08.058
Cai, Kaicong, Zheng, Xuan, Liu, Jia, Du, Fenfen, Yan, Guiyang, Zhuang, Danling, Yan, Siyi (2019) Mapping the amide-I vibrations of model dipeptides with secondary structure sensitivity and amino acid residue specificity, and its application to amyloid β-peptide in aqueous solution. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 219. 391-400 doi:10.1016/j.saa.2019.04.070
Zheng, Xuan, Yang, Nairong, Hou, Yanjun, Cai, Kaicong (2023) Dissecting amide-I vibrations in histidine dipeptide. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 292. Elsevier BV. 122424 doi:10.1016/j.saa.2023.122424
Cai, Kaicong, Du, Fenfen, Liu, Jia, Su, Tingting (2015) Solvent induced conformational fluctuation of alanine dipeptide studied by using vibrational probes. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 137. 701-710 doi:10.1016/j.saa.2014.08.126
Cai, Kaicong, Zheng, Xuan, Hou, Yanjun, Chen, Feng, Yan, Guiyang, Zhuang, Danling (2021) Deciphering the structural preference encoded in amide-I vibrations of lysine dipeptide in gas phase and in aqueous solution. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 247. 119066 doi:10.1016/j.saa.2020.119066
Cai, Kaicong, Du, Fenfen, Zheng, Xuan, Liu, Jia, Zheng, Renhui, Zhao, Juan, Wang, Jianping (2016) General Applicable Frequency Map for the Amide-I Mode in β-Peptides. The Journal of Physical Chemistry B, 120 (6). 1069-1079 doi:10.1021/acs.jpcb.5b11643
Yang, Yue, Gao, Hongwei (2012) Comparison of DFT methods for molecular structure and vibration spectra of ofloxacin calculations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 85 (1) 303-309 doi:10.1016/j.saa.2011.10.019
Fan, Jianping, Lan, Huaying, Ning, Wenfeng, Zhong, Rongzhen, Chen, Feng, Yan, Guiyang, Cai, Kaicong (2022) Modeling amide-I vibrations of alanine dipeptide in solution by using neural network protocol. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 268. 120675 doi:10.1016/j.saa.2021.120675
Cai, Kaicong, Liu, Jia, Liu, Ya’nan, Chen, Feng, Yan, Guiyang, Lin, Huiqiu (2020) Application of a transparent window vibrational probe (azido probe) to the structural dynamics of model dipeptides and amyloid β-peptide. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 227. 117681 doi:10.1016/j.saa.2019.117681
Cai, Kaicong, Han, Chen, Wang, Jianping (2009) Molecular mechanics force field-based map for peptide amide-I mode in solution and its application to alanine di- and tripeptides. Physical Chemistry Chemical Physics, 11 (40). 9149pp. doi:10.1039/b910269h
Zhao, Yanliang, Wang, Meishan, Yang, Chuanlu, Ma, Xiaoguang, Li, Jing (2018) DFT calculations for anharmonic force field and spectroscopic constants of YC2 and its 13C isotopologues. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 191. 382-388 doi:10.1016/j.saa.2017.10.016
 
and/or  
Mindat.org is an outreach project of the Hudson Institute of Mineralogy, a 501(c)(3) not-for-profit organization.
Copyright © mindat.org and the Hudson Institute of Mineralogy 1993-2025, except where stated. Most political location boundaries are © OpenStreetMap contributors. Mindat.org relies on the contributions of thousands of members and supporters. Founded in 2000 by Jolyon Ralph.
To cite: Ralph, J., Von Bargen, D., Martynov, P., Zhang, J., Que, X., Prabhu, A., Morrison, S. M., Li, W., Chen, W., & Ma, X. (2025). Mindat.org: The open access mineralogy database to accelerate data-intensive geoscience research. American Mineralogist, 110(6), 833–844. doi:10.2138/am-2024-9486.
Privacy Policy - Terms & Conditions - Contact Us / DMCA issues - Report a bug/vulnerability Current server date and time: September 3, 2025 02:46:37
Go to top of page