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Structure Of Leucine Adsorbed On Polystyrene From Nonlinear Vibrational Spectroscopy Measurements, Molecular Dynamics Simulations, And Electronic Structure Calculations

S. Hall, Kailash C Jena, T. Trudeau, Dennis K. Hore
Published 2011 · Chemistry

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We have used a combination of sum-frequency generation spectroscopy, molecular dynamics simulations, and electronic structure calculations to arrive at a statistical picture of the orientation and conformation of a hydrophobic amino acid on a hydrophobic polymer surface. Vibrational sum frequency spectra of leucine adsorbed at the polystyrene–solution interface appear simple in that only a few vibrational bands are evident. However, electronic structure calculations reveal 10 normal modes in the C–H stretching region between 2800–3000 cm–1. Many of these modes are highly coupled and close in energy. Further, molecular dynamics simulations reveal that leucine adopts five conformations when adsorbed onto the surface, and has two primary preferences for the adsorbed orientation of each conformer. We have combined these results to provide a unified picture of the distribution of adsorbed molecular structures. This general approach is broadly applicable to systems where a simple correspondence between the spec...
This paper references
10.1016/J.MOLSTRUC.2009.02.004
Study of protein–gold nanoparticle conjugates by fluorescence and surface-enhanced Raman scattering
M. Iosin (2009)
10.1021/JP077047S
Adsorption of l-Phenylalanine on Single-Walled Carbon Nanotubes
Lingyu Piao (2008)
10.1021/J100496A011
The interaction of rare gas atoms with graphitized carbon black
W. Steele (1978)
10.1103/PHYSREVLETT.85.3854
Molecular structure of polystyrene at Air/Polymer and Solid/Polymer interfaces
Gautam (2000)
10.1116/1.2194033
Directions in peptide interfacial science
O. Mermut (2006)
10.1021/JA056031H
In situ adsorption studies of a 14-amino acid leucine-lysine peptide onto hydrophobic polystyrene and hydrophilic silica surfaces using quartz crystal microbalance, atomic force microscopy, and sum frequency generation vibrational spectroscopy.
O. Mermut (2006)
10.1021/la100716z
Hydrophobic amino acid adsorption on surfaces of varying wettability.
T. Trudeau (2010)
10.1021/JP021469E
Orientation and Conformation of Amino Acids in Monolayers Adsorbed at an Oil/Water Interface As Determined by Vibrational Sum-Frequency Spectroscopy
Mark R. Watry (2002)
10.1021/LA011847R
Characterization of a cysteine-containing peptide tether immobilized onto a gold surface
T. Baas (2002)
10.1021/JP0037495
Absolute Molecular Orientational Distribution of the Polystyrene Surface
K. Briggman (2001)
10.1021/JP052816Y
Whole-molecule approach for determining orientation at isotropic surfaces by nonlinear vibrational spectroscopy.
Dennis K. Hore (2005)
10.1016/S0001-8686(00)00079-8
At the solid/liquid interface: FTIR/ATR--the tool of choice.
A. Hind (2001)
10.1016/J.PROGPOLYMSCI.2004.03.002
Polymers in sensor applications
B. Adhikari (2004)
10.1016/S0003-2670(02)00229-5
Properties and applications of proteins encapsulated within sol–gel derived materials
W. Jin (2002)
10.1073/PNAS.0501206102
Detection of chiral sum frequency generation vibrational spectra of proteins and peptides at interfaces in situ.
J. Wang (2005)
10.1016/J.DIAMOND.2007.05.012
Haemocompatibility of carbon based thin films
S. Logothetidis (2007)
10.1016/J.POLYMER.2007.09.048
Functional amphiphilic and biodegradable copolymers for intravenous vectorisation
K. V. Butsele (2007)
10.1021/LA0340450
Hydrophobic Surfaces Probed by Atomic Force Microscopy
O. Teschke (2003)
10.1021/J100141A028
Orientation analysis by simulation of vibrational sum frequency generation spectrum: CH stretching bands of the methyl group
C. Hirose (1993)
10.1016/J.COCIS.2007.02.001
Protein adsorption studied by neutron reflection
J. R. Lu (2007)
10.1063/1.448118
Molecular dynamics with coupling to an external bath
H. Berendsen (1984)
10.1016/S0142-9612(00)00077-6
Surface plasmon resonance analysis of dynamic biological interactions with biomaterials.
R. Green (2000)
10.1016/J.BEJ.2009.12.003
Molecular simulation of adsorption and its implications to protein chromatography: A review
L. Zhang (2010)
10.1016/J.BIOMATERIALS.2007.09.028
The haemocompatibility of polyurethane-hyaluronic acid copolymers.
F. Xu (2008)
10.1016/S0009-2614(03)00903-5
Measurements of long-range attractive forces between hydrophobic surfaces and atomic force microscopy tips
O. Teschke (2003)
10.1016/J.CPLETT.2004.08.137
Toward computation of bulk quadrupolar signals in vibrational sum frequency generation spectroscopy
A. Morita (2004)
10.1016/S0006-3495(97)78698-3
Protein adsorption on surfaces with grafted polymers: a theoretical approach.
I. Szleifer (1997)
10.1021/JP0534683
Vibrational spectroscopic studies on fibrinogen adsorption at polystyrene/protein solution interfaces: hydrophobic side chain and secondary structure changes.
J. Wang (2006)
10.1016/S1359-0286(98)80006-5
Biological surface science
B. Kasemo (1998)
10.1021/la801246k
New insights on growth mechanisms of protein clusters at surfaces: an AFM and simulation study.
D. Pellenc (2008)
10.1560/IJC.47.1.51
Peptides Adsorbed on Hydrophobic Surfaces—A Sum Frequency Generation Vibrational Spectroscopy and Modeling Study
R. L. York (2007)
10.1016/j.bios.2008.08.050
Nano-patterned SERS substrate: application for protein analysis vs. temperature.
Gobind Das (2009)
10.1016/S1389-1723(01)80127-4
On the adsorption of proteins on solid surfaces, a common but very complicated phenomenon.
K. Nakanishi (2001)
10.1016/0167-7799(91)90064-O
Protein adsorption to solid surfaces.
M. Wahlgren (1991)
10.1021/JA036373S
Detection of amide I signals of interfacial proteins in situ using SFG.
J. Wang (2003)
10.1021/JP0645263
Side Chain, Chain Length, and Sequence Effects on Amphiphilic Peptide Adsorption at Hydrophobic and Hydrophilic Surfaces Studied by Sum-Frequency Generation Vibrational Spectroscopy and Quartz Crystal Microbalance
D. Phillips (2007)
10.1145/279232.279236
Algorithm 778: L-BFGS-B: Fortran subroutines for large-scale bound-constrained optimization
C. Zhu (1997)
10.1063/1.462120
Formulas for the analysis of surface sum‐frequency generation spectrum by CH stretching modes of methyl and methylene groups
C. Hirose (1992)
10.1021/JA042898O
Interpretation of protein adsorption: surface-induced conformational changes.
P. Roach (2005)
10.1063/1.1669375
Sum frequency vibrational spectroscopy of leucine molecules adsorbed at air-water interface.
Na Ji (2004)
10.1137/0916069
A Limited Memory Algorithm for Bound Constrained Optimization
R. Byrd (1995)
10.1021/JP003919D
Evaluation and Reparametrization of the OPLS-AA Force Field for Proteins via Comparison with Accurate Quantum Chemical Calculations on Peptides†
George A. Kaminski and (2001)
10.1088/1748-6041/3/3/034003
Biofilm formation, bacterial adhesion and host response on polymeric implants--issues and prevention.
D. Pavithra (2008)
10.1063/1.2356470
Molecular dynamics simulations of water droplets on polymer surfaces.
Janne T. Hirvi (2006)
10.1016/S0169-409X(01)00241-1
Biomolecule-sensitive hydrogels.
Takashi Miyata (2002)
10.1146/ANNUREV.MS.26.080196.002053
Surface Treatments of Polymers for Biocompatibility
D. Elbert (1996)
10.1016/J.SAA.2004.09.012
l-Cysteine: Neutron spectroscopy, Raman, IR and ab initio study.
A. Pawlukojć (2005)
10.1021/JA045708I
Optically active sum frequency generation from molecules with a chiral center: amino acids as model systems.
Na Ji (2004)
10.1088/0953-8984/20/22/224014
Adsorption of amino acids on hydrophilic surfaces
Z. Pászti (2008)
10.1016/S0142-9612(97)00223-8
FTIR/ATR for protein adsorption to biomaterial surfaces.
K. Chittur (1998)
10.1016/0021-9797(80)90463-4
Structural changes in proteins adsorbed on polymer surfaces
M. E. Soderquist (1980)
10.1016/S0168-3659(01)00276-0
Biodegradable block copolymers for delivery of proteins and water-insoluble drugs.
G. Zentner (2001)
10.1021/JA026881M
Molecular responses of proteins at different interfacial environments detected by sum frequency generation vibrational spectroscopy.
J. Wang (2002)
10.1126/SCIENCE.1106525
Porous Semiconductor Chalcogenide Aerogels
J. L. Mohanan (2005)
10.1615/CRITREVTHERDRUGCARRIERSYST.V25.I5.10
PEGylation: an approach for drug delivery. A review.
Aviral Jain (2008)
10.1021/JP0673967
Influence of Ionic Strength on the Adsorption of a Model Peptide on Hydrophilic Silica and Hydrophobic Polystyrene Surfaces: Insight from SFG Vibrational Spectroscopy †
R. L. York (2007)
10.1021/JP058155M
Improved computation of sum frequency generation spectrum of the surface of water.
A. Morita (2006)
10.1016/j.colsurfb.2009.04.007
Quantifying adsorbed protein on surfaces using confocal fluorescence microscopy.
Denisio M. Togashi (2009)
10.1002/(SICI)1097-4636(199805)40:2<195::AID-JBM4>3.0.CO;2-G
Adsorption of proteins onto poly(ether urethane) with a phosphorylcholine moiety and influence of preadsorbed phospholipid.
A. P. van der Heiden (1998)
10.1002/jcc.540141112
General atomic and molecular electronic structure system
M. Schmidt (1993)
10.1063/1.2352746
An empirical approach to the bond additivity model in quantitative interpretation of sum frequency generation vibrational spectra.
Hui Wu (2006)
10.1021/JP907405H
Water Structure at Solid Surfaces of Varying Hydrophobicity
T. Trudeau (2009)
10.1016/S0003-2670(00)80666-2
Surface-enhanced Raman spectroscopy of tripeptides adsorbed on colloidal silver
T. M. Herne (1991)
10.1021/JP0492366
Optical Characterization of Oligo(phenylene−ethynylene) Self-Assembled Monolayers on Gold
L. Richter (2004)
10.1006/JCIS.1996.0239
Competitive Protein Adsorption Studied with TIRF and Ellipsometry
B. Lassen (1996)
10.1002/jcc.20291
GROMACS: Fast, flexible, and free
D. Spoel (2005)
10.1016/S0301-0104(00)00127-0
A theoretical analysis of the sum frequency generation spectrum of the water surface
Akihiro Morita (2000)
10.1039/b808110g
Recent progress in theoretical analysis of vibrational sum frequency generation spectroscopy.
A. Morita (2008)
10.1039/B801491D
Advances in polymers for anti-biofouling surfaces
S. Krishnan (2008)
10.1021/ac900395x
Label-free highly sensitive detection of proteins in aqueous solutions using surface-enhanced Raman scattering.
X. Han (2009)
10.1016/J.PROGPOLYMSCI.2008.07.006
Biocompatible polymer materials : Role of protein-surface interactions
Hong Chen (2008)
10.1021/JP910205M
Structure of Phenylalanine Adsorbed on Polystyrene from Nonlinear Vibrational Spectroscopy Measurements and Electronic Structure Calculations
S. Hall (2010)
10.1007/BF00356676
Scratching experiments on quartz crystals: orientation effects in chipping
C. Tellier (1994)
10.1016/J.CPLETT.2005.04.109
Gas-phase FT-IR-spectra of natural amino acids
R. Linder (2005)
10.1021/J100308A038
THE MISSING TERM IN EFFECTIVE PAIR POTENTIALS
H. Berendsen (1987)
10.1039/B511146C
Adsorption kinetics of L-glutathione on gold and structural changes during self-assembly: an in situ ATR-IR and QCM study.
M. Bieri (2006)
10.1021/LA960739F
Steele (10-4-3) Potential due to a Solid Wall
J. Stecki (1997)
10.1021/JP0133438
A Theoretical Analysis of the Sum Frequency Generation Spectrum of the Water Surface. II. Time-Dependent Approach
A. Morita (2002)



This paper is referenced by
10.1080/05704928.2014.986736
IR Absorption, Raman Scattering, and IR-Vis Sum-Frequency Generation Spectroscopy as Quantitative Probes of Surface Structure
Kuo-Kai Hung (2015)
10.1080/05704928.2013.819810
Rotations, Projections, Direction Cosines, and Vibrational Spectra
Sandra Roy (2014)
10.1039/c6cp08854f
Change of the isoelectric point of hemoglobin at the air/water interface probed by the orientational flip-flop of water molecules.
S. Devineau (2017)
10.1021/la4036453
Lipid compositions modulate fluidity and stability of bilayers: characterization by surface pressure and sum frequency generation spectroscopy.
W. Liu (2013)
10.1021/la202958a
Surface chemistry and annealing-driven interfacial changes in organic semiconducting thin films on silica surfaces.
D. B. O'Brien (2011)
10.1063/1.5053128
Broadband models and their consequences on line shape analysis in vibrational sum-frequency spectroscopy.
W. Yang (2018)
10.1021/cr400418b
Biomolecular structure at solid-liquid interfaces as revealed by nonlinear optical spectroscopy.
Sandra Roy (2014)
10.1007/978-981-15-0202-6_3
Sum-Frequency Generation Vibrational Spectroscopy: A Nonlinear Optical Tool to Probe the Polymer Interfaces
H. Kaur (2019)
10.1039/c7cp07389e
In situ examination of a charged amino acid-induced structural change in lipid bilayers by sum frequency generation vibrational spectroscopy.
Jia-hui Zhang (2018)
10.1021/jacs.6b01878
Ultrafast Reorientational Dynamics of Leucine at the Air-Water Interface.
M. A. Donovan (2016)
10.1021/JP409261M
Enhanced Understanding of Amphipathic Peptide Adsorbed Structure by Modeling of the Nonlinear Vibrational Response
Sandra Roy (2013)
10.1016/j.chemolab.2019.103898
Linear programming applied to polarized Raman spectroscopy for elucidating molecular structure at surfaces
Fei Chen (2020)
10.1021/jp501498h
Doubling down: delving into the details of diacid adsorption at aqueous surfaces.
N. Valley (2014)
10.1016/J.MOLSTRUC.2013.10.074
2D correlation analysis in vibrational sum-frequency generation spectroscopy
Sandra Roy (2014)
10.1021/ACS.JPCC.6B03935
Surface Structure of Organic Carbonate Liquids Investigated by Molecular Dynamics Simulation and Sum Frequency Generation Spectroscopy
L. Wang (2016)
10.1021/jp412742u
Molecular-level surface structure from nonlinear vibrational spectroscopy combined with simulations.
S. Hall (2014)
10.1021/JP210879P
Adsorption of Amino Acids and Dipeptides to the Hydrophobic Polystyrene Interface Studied by SFG and QCM: The Special Case of Phenylalanine
R. Onorato (2012)
10.1021/ACS.JPCC.7B05377
Solvent Isotope Effect on Biomolecular Adsorption at Hydrophobic Surfaces
Tasha A. Jarisz (2017)
10.1021/la203823t
Molecular interactions of proteins and peptides at interfaces studied by sum frequency generation vibrational spectroscopy.
Yuwei Liu (2012)
10.1063/1.5141757
The structure of water-DMF binary mixtures probed by linear and nonlinear vibrational spectroscopy.
D. Tomar (2020)
10.1021/la203192c
Interfacial orientation and secondary structure change in tachyplesin I: molecular dynamics and sum frequency generation spectroscopy studies.
Andrew P. Boughton (2011)
10.1021/cr4006044
Biological macromolecules at interfaces probed by chiral vibrational sum frequency generation spectroscopy.
Elsa C Y Yan (2014)
10.1007/S11434-013-5700-Y
Nano-bio interfaces probed by advanced optical spectroscopy: From model system studies to optical biosensors
Xiaoxian Zhang (2013)
10.1063/5.0026341
Development of quadrupole susceptibility automatic calculator in sum frequency generation spectroscopy and application to methyl C-H vibrations.
W. Mori (2020)
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