Computing infrared spectra of proteins using the exciton model

QR Code

Computing infrared spectra of proteins using the exciton model

The ability to compute from first principles the infrared spectrum of a protein in solution phase representing a biological system would provide a useful connection to atomistic models of protein structure and dynamics. Indeed, such calculations are a vital complement to 2DIR experimental measuremen...

Full description

Bibliographic Details
Main Authors:	Husseini, Fouad S., Robinson, David, Hunt, Neil T., Parker, Anthony W., Hirst, J.D.
Format:	Article
Published:	Wiley 2016
Subjects:	Two-dimensional Infrared Spectroscopy Protein Molecular Dynamics Simulation
Online Access:	https://eprints.nottingham.ac.uk/38384/

Similar Items

Studying the intra and intermolecular processes of biomolecules using two dimensional infrared spectroscopy
by: Tiemessen, David
Published: (2021)

Computing the two-dimensional infrared spectra of proteins and small peptides using the exciton approach and molecular dynamics simulations
by: Husseini, Fouad
Published: (2017)

Molecular docking and molecular dynamic simulation of 1,3-Benzoxazine derivatives against penicillin binding protein 2A of methicillin-resistant Staphlyococcus aureus
by: Alharbi, Nourah Jamaan H
Published: (2023)

Molecular dynamics simulations using graphics processing units
by: Baker, J.A., et al.
Published: (2011)

Application of shortwave near infrared spectroscopy in determining physicochemical properties of jackfruit
by: Abdullah, Najidah
Published: (2019)

Molecular simulation of protein-ligand complexes
by: Guest, Ellen
Published: (2022)

19F Dynamic Nuclear Polarisation: Towards a novel method for studies of protein dynamics
by: Gennaro, Antonio
Published: (2019)

Theoretical study of the electronic spectra of small molecules that incorporate analogues of the copper-cysteine bond
by: Do, Hainam, et al.
Published: (2012)

Monitoring peroxide value in oxidized emulsions by Fourier transform infrared spectroscopy
by: Ibrahim, Nor Hayati, et al.
Published: (2005)

Computing protein near–UV circular dichroism spectra
by: Jasim, Sarah Badri
Published: (2020)

A bias-exchange approach to protein folding
by: Piana, Stefano, et al.
Published: (2007)

Quantifying of soil organic carbon and total nitrogen through near infrared spectroscopy on forest plantations in Sabah, Malaysia
by: Ahmad Jani, Hamzad Fahmi
Published: (2023)

Identification of differentially expressed proteins as biomarkers of acute myeloid leukaemia
by: Barantalab, Fatemeh
Published: (2014)

Illusions of Space: Charting Three Dimensions
by: Glasser, Leslie
Published: (2014)

Development of Infrared Spectroscopic Techniques for the Determination of Some Quality Parameters of Palm Oil
by: Moh, Felix Mee Ho
Published: (1998)

Calculating singlet excited states: comparison with fast time-resolved infrared spectroscopy of coumarins
by: Hanson-Heine, Magnus W.D., et al.
Published: (2015)

Rapid characterisation and classification of automotive clear coats by attenuated total reflectance infrared spectroscopy
by: Maric, M., et al.
Published: (2012)

Detection of Gelatin Origin Using Fourier Transform Infrared Spectroscopy and High Performance Liquid Chromatography
by: Rusli, Norakasha
Published: (2011)

Face recognition via two dimensional locality preserving projection in frequency domain
by: Lu, C., et al.
Published: (2010)

Preliminary studies into the effect of environmental degradation on the characterisation of automotive clear coats by attenuated total reflectance infrared spectroscopy
by: Sauzier, Georgina, et al.
Published: (2013)

Computational study of the structure and electronic circular dichroism spectroscopy of blue copper proteins
by: Do, Hainam, et al.
Published: (2013)

An investigation into the geometric parameters affecting field uniformity in four pole magnetisers
by: Bartolo, James Borg, et al.
Published: (2015)

Near infrared palm image acquisition and two-finger valley point-based image extraction for palm vascular pattern detection
by: Mohd Noh, Zarina
Published: (2019)

Assessment of near-infrared and mid-infrared spectroscopy for early detection of basal stem rot disease in oil palm plantation
by: Liaghat, Shohreh
Published: (2013)

Computer modelling of the energies and vibrational properties of hydroxyl groups in a- and B-Mg2SiO4
by: Walker, A., et al.
Published: (2006)

Application of Fourier Transform Infrared Spectroscopy for Determining Some Trading Parameters of Palm Oil
by: Setiowaty, Gabby
Published: (1999)

A functional near-infrared spectroscopy study of the effects of configural properties on sustained attention
by: de Joux, Neil, et al.
Published: (2017)

Near-infrared technique for oil palm fruit grading system
by: Saeed, Osama Mohamed Ben
Published: (2013)

Surface properties and electronic band structure of 2D materials and thin films
by: Rahman, Kazi Sabrina
Published: (2024)

Preparation and Characterization of Polypropylene-Natural Rubber/Clay Nanocomposites
by: Goh, Wei Chee
Published: (2007)

Ozone concentration profile retrieval from ground-based high-resolution thermal infrared spectra.
by: Van Delst, Paul F.
Published: (1996)

Rapid Methods for Analysis of Edible Oils and Fats by Fourier Transform Infrared Spectroscopy
by: Saeed Mirghani, Mohamed Elwathig
Published: (2002)

Protein content prediction in single wheat kernels using hyperspectral imaging
by: Caporaso, Nicola, et al.
Published: (2018)

Topographic control of order-disorder phase transitions in a quasi-2D granular system
by: Downs, James Gordon
Published: (2023)

Molecular dynamics simulation of the phosphorylation-induced conformational changes of a tau peptide fragment
by: Lyons, Albert, et al.
Published: (2014)

Synchrotron infrared microspectroscopy study of the orientation of an organic surfactant on a microscopically rough steel surface
by: Lepkova, Katerina, et al.
Published: (2013)

Physicochemical characteristics of soybean oil, palm kernel olein, and their binary blends.
by: Nor Hayati, Ibrahim, et al.
Published: (2009)

Multifrequency dielectric sensing of moisture and sludge contamination in crude palm oil
by: Hamdan, Khairunnisa
Published: (2012)

Determination Of Soil Moisture Content Using Pulse Infrared Radiation
by: Ahmad, Suzilasahibatul Akhmal
Published: (2003)

The synthesis and characterisations of porous thioamide- sulfonated-modified poly (acrylonitrile-co- divinylbenzene-80) as potential sorbent to capture polar analytes
by: Ismail, Farhana Syakirah
Published: (2019)