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Title: Water Ordering Controls the Dynamic Equilibrium of Micelle-Fiber Formation in Self-Assembly of Peptide Amphiphiles

Abstract

Understanding the role of water in governing the kinetics of the self-assembly processes of amphiphilic peptides has still remained elusive. Here, using a multi-stage atomistic-coarse-grained approach, complemented by circular dichroism/infra-red spectroscopy and dynamic light scattering experiments, we highlight the dual nature of water in dictating the mechanism and dynamics of self-assembly of peptide amphiphiles (PAs). Our computational study shows that (i) Water cage formation and breakage near the hydrophobic groups controls the fusion dynamics and aggregation of PAs in the micellar stage, and (ii) Enhanced structural ordering of vicinal water near the hydrophilic amino acids shifts the equilibrium towards the fiber phase and stimulates structure and order in the PAs when they assemble into a hexagonal nanofiber architecture. Finally, spectroscopy and microscopy studies authenticate our computational observation that water ordering near the PAs increases with increase in time. The measured infra-red O-H bond stretch frequency reminiscent of ice-like suggests that the solvated water becomes increasingly solid-like with increased structural order in the assembled peptide network – thus shedding light on the role of water in a self-assembly process.

Authors:
 [1];  [1];  [2];  [1];  [1]
+ Show Author Affiliations
  1. Argonne National Lab. (ANL), Lemont, IL (United States)
  2. Univ. of Missouri, Columbia, MO (United States)
Publication Date:
Research Org.:
Argonne National Laboratory (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1339526
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Nature Communications
Additional Journal Information:
Journal Volume: 7; Journal ID: ISSN 2041-1723
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
59 BASIC BIOLOGICAL SCIENCES; Molecular self-assembly; Self-assembly

Citation Formats

Deshmukh, Sanket, Solomon, Lee A., Kamath, Ganesh, Fry, H. Christopher, and Sankaranarayanan, Subramanian K. R. S. Water Ordering Controls the Dynamic Equilibrium of Micelle-Fiber Formation in Self-Assembly of Peptide Amphiphiles. United States: N. p., 2016. Web. doi:10.1038/ncomms12367.
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Deshmukh, Sanket, Solomon, Lee A., Kamath, Ganesh, Fry, H. Christopher, & Sankaranarayanan, Subramanian K. R. S. Water Ordering Controls the Dynamic Equilibrium of Micelle-Fiber Formation in Self-Assembly of Peptide Amphiphiles. United States. https://doi.org/10.1038/ncomms12367
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Deshmukh, Sanket, Solomon, Lee A., Kamath, Ganesh, Fry, H. Christopher, and Sankaranarayanan, Subramanian K. R. S. Wed . "Water Ordering Controls the Dynamic Equilibrium of Micelle-Fiber Formation in Self-Assembly of Peptide Amphiphiles". United States. https://doi.org/10.1038/ncomms12367. https://www.osti.gov/servlets/purl/1339526.
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@article{osti_1339526,
title = {Water Ordering Controls the Dynamic Equilibrium of Micelle-Fiber Formation in Self-Assembly of Peptide Amphiphiles},
author = {Deshmukh, Sanket and Solomon, Lee A. and Kamath, Ganesh and Fry, H. Christopher and Sankaranarayanan, Subramanian K. R. S.},
abstractNote = {Understanding the role of water in governing the kinetics of the self-assembly processes of amphiphilic peptides has still remained elusive. Here, using a multi-stage atomistic-coarse-grained approach, complemented by circular dichroism/infra-red spectroscopy and dynamic light scattering experiments, we highlight the dual nature of water in dictating the mechanism and dynamics of self-assembly of peptide amphiphiles (PAs). Our computational study shows that (i) Water cage formation and breakage near the hydrophobic groups controls the fusion dynamics and aggregation of PAs in the micellar stage, and (ii) Enhanced structural ordering of vicinal water near the hydrophilic amino acids shifts the equilibrium towards the fiber phase and stimulates structure and order in the PAs when they assemble into a hexagonal nanofiber architecture. Finally, spectroscopy and microscopy studies authenticate our computational observation that water ordering near the PAs increases with increase in time. The measured infra-red O-H bond stretch frequency reminiscent of ice-like suggests that the solvated water becomes increasingly solid-like with increased structural order in the assembled peptide network – thus shedding light on the role of water in a self-assembly process.},
doi = {10.1038/ncomms12367},
journal = {Nature Communications},
number = ,
volume = 7,
place = {United States},
year = {Wed Aug 24 00:00:00 EDT 2016},
month = {Wed Aug 24 00:00:00 EDT 2016}
}
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https://doi.org/10.1038/ncomms12367
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Works referenced in this record:

Peptide-amphiphile nanofibers: A versatile scaffold for the preparation of self-assembling materials
journal, April 2002

  • Hartgerink, J. D.; Beniash, E.; Stupp, S. I.
  • Proceedings of the National Academy of Sciences, Vol. 99, Issue 8, p. 5133-5138
  • DOI: 10.1073/pnas.072699999

Nanofibers and their applications in tissue engineering
journal, January 2006

  • Vasita, Rajesh; Katti, Dhirendra S.
  • International Journal of Nanomedicine, Vol. 1, Issue 1
  • DOI: 10.2147/nano.2006.1.1.15

Self-Assembly and Mineralization of Peptide-Amphiphile Nanofibers
journal, November 2001

  • Hartgerink, Jeffrey D.; Beniash, Elia; Stupp, Samuel I.
  • Science, Vol. 294, Issue 5547, p. 1684-1688
  • DOI: 10.1126/science.1063187

Enhanced angiogenesis through controlled release of basic fibroblast growth factor from peptide amphiphile for tissue regeneration
journal, December 2006

Self-Assembly of Highly Ordered Peptide Amphiphile Metalloporphyrin Arrays
journal, August 2012

  • Fry, H. Christopher; Garcia, Jamie M.; Medina, Matthew J.
  • Journal of the American Chemical Society, Vol. 134, Issue 36
  • DOI: 10.1021/ja304674d

On the Mechanism of Light Harvesting in Photosynthetic Purple Bacteria:  B800 to B850 Energy Transfer
journal, March 2000

  • Scholes, Gregory D.; Fleming, Graham R.
  • The Journal of Physical Chemistry B, Vol. 104, Issue 8
  • DOI: 10.1021/jp993435l

Self-assembly of peptide amphiphiles: From molecules to nanostructures to biomaterials
journal, January 2010

  • Cui, Honggang; Webber, Matthew J.; Stupp, Samuel I.
  • Biopolymers, Vol. 94, Issue 1, p. 1-18
  • DOI: 10.1002/bip.21328

Toward a Mechanistic Understanding of Ionic Self-Complementary Peptide Self-Assembly: Role of Water Molecules and Ions
journal, October 2013

  • Kabiri, Maryam; Bushnak, Ibraheem; McDermot, Mark T.
  • Biomacromolecules, Vol. 14, Issue 11
  • DOI: 10.1021/bm401077b

Self-assembly of diphenylalanine peptides into microtubes with “turn on” fluorescence using an aggregation-induced emission molecule
journal, January 2013

  • Na, Na; Mu, Xiaoyan; Liu, Qiuling
  • Chemical Communications, Vol. 49, Issue 86
  • DOI: 10.1039/c3cc45320k

Peptide self-assembly at the nanoscale: a challenging target for computational and experimental biotechnology
journal, May 2007

Exploring the Early Steps of Amyloid Peptide Aggregation by Computers
journal, November 2005

  • Mousseau, Normand; Derreumaux, Philippe
  • Accounts of Chemical Research, Vol. 38, Issue 11
  • DOI: 10.1021/ar050045a

Atomistic Molecular Dynamics Simulations of Peptide Amphiphile Self-Assembly into Cylindrical Nanofibers
journal, March 2011

  • Lee, One-Sun; Stupp, Samuel I.; Schatz, George C.
  • Journal of the American Chemical Society, Vol. 133, Issue 10
  • DOI: 10.1021/ja110966y

Modeling the Self-Assembly of Peptide Amphiphiles into Fibers Using Coarse-Grained Molecular Dynamics
journal, January 2012

  • Lee, One-Sun; Cho, Vince; Schatz, George C.
  • Nano Letters, Vol. 12, Issue 9
  • DOI: 10.1021/nl302487m

Probing the Interior of Peptide Amphiphile Supramolecular Aggregates
journal, May 2005

  • Tovar, John D.; Claussen, Randal C.; Stupp, Samuel I.
  • Journal of the American Chemical Society, Vol. 127, Issue 20
  • DOI: 10.1021/ja043764d

Modeling Self-Assembly Processes Driven by Nonbonded Interactions in Soft Materials †
journal, August 2008

  • McCullagh, Martin; Prytkova, Tatiana; Tonzani, Stefano
  • The Journal of Physical Chemistry B, Vol. 112, Issue 34
  • DOI: 10.1021/jp803192u

Self-Assembly Combining Two Bioactive Peptide-Amphiphile Molecules into Nanofibers by Electrostatic Attraction
journal, June 2003

  • Niece, Krista L.; Hartgerink, Jeffrey D.; Donners, Jack J. J. M.
  • Journal of the American Chemical Society, Vol. 125, Issue 24
  • DOI: 10.1021/ja028215r

Design of nanostructures based on aromatic peptide amphiphiles
journal, January 2014

  • Fleming, Scott; Ulijn, Rein V.
  • Chem. Soc. Rev., Vol. 43, Issue 23
  • DOI: 10.1039/C4CS00247D

Assembly and structure of α-helical peptide films on hydrophobic fluorocarbon surfaces
journal, March 2010

  • Weidner, Tobias; Samuel, Newton T.; McCrea, Keith
  • Biointerphases, Vol. 5, Issue 1
  • DOI: 10.1116/1.3317116

Going Backward: A Flexible Geometric Approach to Reverse Transformation from Coarse Grained to Atomistic Models
journal, January 2014

  • Wassenaar, Tsjerk A.; Pluhackova, Kristyna; Böckmann, Rainer A.
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 2
  • DOI: 10.1021/ct400617g

Multiscale modeling of biomolecular systems: in serial and in parallel
journal, April 2007

  • Ayton, Gary S.; Noid, Will G.; Voth, Gregory A.
  • Current Opinion in Structural Biology, Vol. 17, Issue 2
  • DOI: 10.1016/j.sbi.2007.03.004

Multiscale molecular dynamics simulations of micelles: coarse-grain for self-assembly and atomic resolution for finer details
journal, January 2012

  • Brocos, Pilar; Mendoza-Espinosa, Paola; Castillo, Rolando
  • Soft Matter, Vol. 8, Issue 34
  • DOI: 10.1039/c2sm25877c

Thermodynamics of the hydrophobic effect in surfactant solutions: Micellization and adsorption
journal, January 1995

  • Kronberg, Bengt; Costas, M.; Silveston, R.
  • Pure and Applied Chemistry, Vol. 67, Issue 6
  • DOI: 10.1351/pac199567060897

Hydrophobic effect in protein folding and other noncovalent processes involving proteins.
journal, November 1989

  • Spolar, R. S.; Ha, J. H.; Record, M. T.
  • Proceedings of the National Academy of Sciences, Vol. 86, Issue 21
  • DOI: 10.1073/pnas.86.21.8382

Modeling the Influence of Salt on the Hydrophobic Effect and Protein Fold Stability
journal, January 2013

Effect of Ions on the Hydrophobic Interaction between Two Plates
journal, April 2007

  • Zangi, Ronen; Hagen, Morten; Berne, B. J.
  • Journal of the American Chemical Society, Vol. 129, Issue 15
  • DOI: 10.1021/ja068305m

Ion binding and the hydrophobic effect
journal, November 1983

  • Evans, D. Fennell; Ninham, B. W.
  • The Journal of Physical Chemistry, Vol. 87, Issue 24
  • DOI: 10.1021/j150642a050

Role of Solvation Dynamics and Local Ordering of Water in Inducing Conformational Transitions in Poly( N -isopropylacrylamide) Oligomers through the LCST
journal, February 2012

  • Deshmukh, Sanket A.; Sankaranarayanan, Subramanian K. R. S.; Suthar, Kamlesh
  • The Journal of Physical Chemistry B, Vol. 116, Issue 9
  • DOI: 10.1021/jp210788u

Thermodynamic considerations for solubility and conformational transitions of poly-N-isopropyl-acrylamide
journal, January 2013

  • Kamath, Ganesh; Deshmukh, Sanket A.; Baker, Gary A.
  • Physical Chemistry Chemical Physics, Vol. 15, Issue 30
  • DOI: 10.1039/c3cp44076a

Molecular dynamics simulations of the interactions and dispersion of carbon nanotubes in polyethylene oxide/water systems
journal, January 2011

Enthalpy−Entropy Contributions to the Potential of Mean Force of Nanoscopic Hydrophobic Solutes
journal, April 2006

  • Choudhury, Niharendu; Pettitt, B. Montgomery
  • The Journal of Physical Chemistry B, Vol. 110, Issue 16
  • DOI: 10.1021/jp056909r

Free Energy Profile and Mechanism of Self-Assembly of Peptide Amphiphiles Based on a Collective Assembly Coordinate
journal, July 2013

  • Yu, Tao; Schatz, George C.
  • The Journal of Physical Chemistry B, Vol. 117, Issue 30
  • DOI: 10.1021/jp404835q

A fresh look at the Ramachandran plot and the occurrence of standard structures in proteins
journal, January 2010

  • Hollingsworth, Scott A.; Karplus, P. Andrew
  • BioMolecular Concepts, Vol. 1, Issue 3-4
  • DOI: 10.1515/bmc.2010.022

Are proteins made from a limited parts list?
journal, February 2005

  • Fitzkee, Nicholas C.; Fleming, Patrick J.; Gong, Haipeng
  • Trends in Biochemical Sciences, Vol. 30, Issue 2
  • DOI: 10.1016/j.tibs.2004.12.005

Theory of self-assembly of hydrocarbon amphiphiles into micelles and bilayers
journal, January 1976

  • Israelachvili, Jacob N.; Mitchell, D. John; Ninham, Barry W.
  • Journal of the Chemical Society, Faraday Transactions 2, Vol. 72
  • DOI: 10.1039/f29767201525

Chemistry and Technology of Surfactants
book, March 2006

Wormlike Micelle Formation in Peptide-Lipid Conjugates Driven by Secondary Structure Transformation of the Headgroups †
journal, October 2009

  • Shimada, Tomoko; Lee, Sangwoo; Bates, Frank S.
  • The Journal of Physical Chemistry B, Vol. 113, Issue 42
  • DOI: 10.1021/jp901727q

Self-Assembly Process of Peptide Amphiphile Worm-Like Micelles
journal, December 2011

  • Shimada, Tomoko; Sakamoto, Naoki; Motokawa, Ryuhei
  • The Journal of Physical Chemistry B, Vol. 116, Issue 1
  • DOI: 10.1021/jp209105z

Free-Energy Landscape for Peptide Amphiphile Self-Assembly: Stepwise versus Continuous Assembly Mechanisms
journal, October 2013

  • Yu, Tao; Schatz, George C.
  • The Journal of Physical Chemistry B, Vol. 117, Issue 45
  • DOI: 10.1021/jp409305e

Coarse Grained Protein−Lipid Model with Application to Lipoprotein Particles †
journal, March 2006

  • Shih, Amy Y.; Arkhipov, Anton; Freddolino, Peter L.
  • The Journal of Physical Chemistry B, Vol. 110, Issue 8
  • DOI: 10.1021/jp0550816

Is the first hydration shell of lysozyme of higher density than bulk water?
journal, April 2002

  • Merzel, F.; Smith, J. C.
  • Proceedings of the National Academy of Sciences, Vol. 99, Issue 8
  • DOI: 10.1073/pnas.082335099

Molecular Simulation Study of Peptide Amphiphile Self-Assembly
journal, February 2008

  • Velichko, Yuri S.; Stupp, Samuel I.; de la Cruz, Monica Olvera
  • The Journal of Physical Chemistry B, Vol. 112, Issue 8
  • DOI: 10.1021/jp074420n

Vibrational Spectra of Proximal Water in a Thermo-Sensitive Polymer Undergoing Conformational Transition Across the Lower Critical Solution Temperature
journal, April 2012

  • Deshmukh, Sanket A.; Sankaranarayanan, Subramanian K. R. S.; Mancini, Derrick C.
  • The Journal of Physical Chemistry B, Vol. 116, Issue 18
  • DOI: 10.1021/jp211831x

Internal dynamics of a supramolecular nanofibre
journal, May 2014

  • Ortony, Julia H.; Newcomb, Christina J.; Matson, John B.
  • Nature Materials, Vol. 13, Issue 8
  • DOI: 10.1038/nmat3979

Pathway Selection in Peptide Amphiphile Assembly
journal, June 2014

  • Korevaar, Peter A.; Newcomb, Christina J.; Meijer, E. W.
  • Journal of the American Chemical Society, Vol. 136, Issue 24
  • DOI: 10.1021/ja503882s

The infrared spectra of amorphous solid water and ice Ic between 10 and 140 K
journal, April 1981

Infrared spectra of , and D2O in the liquid phase by single-pass attenuated total internal reflection spectroscopy
journal, September 2004

  • Lappi, Simon E.; Smith, Brandye; Franzen, Stefan
  • Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Vol. 60, Issue 11
  • DOI: 10.1016/j.saa.2003.12.042

Interpretation of IR and Raman Line Shapes for H 2 O and D 2 O Ice Ih
journal, October 2012

  • Shi, L.; Gruenbaum, S. M.; Skinner, J. L.
  • The Journal of Physical Chemistry B, Vol. 116, Issue 47
  • DOI: 10.1021/jp3059239

Fourier Transform Infrared Spectroscopic Analysis of Protein Secondary Structures
journal, August 2007

The MARTINI Force Field:  Coarse Grained Model for Biomolecular Simulations
journal, July 2007

  • Marrink, Siewert J.; Risselada, H. Jelger; Yefimov, Serge
  • The Journal of Physical Chemistry B, Vol. 111, Issue 27
  • DOI: 10.1021/jp071097f

Assembly of lipoprotein particles revealed by coarse-grained molecular dynamics simulations
journal, March 2007

  • Shih, Amy Y.; Freddolino, Peter L.; Arkhipov, Anton
  • Journal of Structural Biology, Vol. 157, Issue 3
  • DOI: 10.1016/j.jsb.2006.08.006

Scalable molecular dynamics with NAMD
journal, January 2005

  • Phillips, James C.; Braun, Rosemary; Wang, Wei
  • Journal of Computational Chemistry, Vol. 26, Issue 16, p. 1781-1802
  • DOI: 10.1002/jcc.20289

Constant pressure molecular dynamics algorithms
journal, September 1994

  • Martyna, Glenn J.; Tobias, Douglas J.; Klein, Michael L.
  • The Journal of Chemical Physics, Vol. 101, Issue 5
  • DOI: 10.1063/1.467468

Constant pressure molecular dynamics simulation: The Langevin piston method
journal, September 1995

  • Feller, Scott E.; Zhang, Yuhong; Pastor, Richard W.
  • The Journal of Chemical Physics, Vol. 103, Issue 11
  • DOI: 10.1063/1.470648

Particle mesh Ewald: An N ⋅log( N ) method for Ewald sums in large systems
journal, June 1993

  • Darden, Tom; York, Darrin; Pedersen, Lee
  • The Journal of Chemical Physics, Vol. 98, Issue 12
  • DOI: 10.1063/1.464397

Self-assembly of peptide amphiphiles: From molecules to nanostructures to biomaterials
journal, January 2010

  • Cui, Honggang; Webber, Matthew J.; Stupp, Samuel I.
  • Biopolymers, Vol. 94, Issue 1, p. 1-18
  • DOI: 10.1002/bip.21328

Reconstruction of atomistic details from coarse-grained structures
journal, January 2010

  • Rzepiela, Andrzej J.; Schäfer, Lars V.; Goga, Nicolae
  • Journal of Computational Chemistry
  • DOI: 10.1002/jcc.21415

Enhanced angiogenesis through controlled release of basic fibroblast growth factor from peptide amphiphile for tissue regeneration
journal, December 2006

Assembly of lipoprotein particles revealed by coarse-grained molecular dynamics simulations
journal, March 2007

  • Shih, Amy Y.; Freddolino, Peter L.; Arkhipov, Anton
  • Journal of Structural Biology, Vol. 157, Issue 3
  • DOI: 10.1016/j.jsb.2006.08.006

Peptide self-assembly at the nanoscale: a challenging target for computational and experimental biotechnology
journal, May 2007

Exploring the Early Steps of Amyloid Peptide Aggregation by Computers
journal, November 2005

  • Mousseau, Normand; Derreumaux, Philippe
  • Accounts of Chemical Research, Vol. 38, Issue 11
  • DOI: 10.1021/ar050045a

Toward a Mechanistic Understanding of Ionic Self-Complementary Peptide Self-Assembly: Role of Water Molecules and Ions
journal, October 2013

  • Kabiri, Maryam; Bushnak, Ibraheem; McDermot, Mark T.
  • Biomacromolecules, Vol. 14, Issue 11
  • DOI: 10.1021/bm401077b

Going Backward: A Flexible Geometric Approach to Reverse Transformation from Coarse Grained to Atomistic Models
journal, January 2014

  • Wassenaar, Tsjerk A.; Pluhackova, Kristyna; Böckmann, Rainer A.
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 2
  • DOI: 10.1021/ct400617g

Probing the Interior of Peptide Amphiphile Supramolecular Aggregates
journal, May 2005

  • Tovar, John D.; Claussen, Randal C.; Stupp, Samuel I.
  • Journal of the American Chemical Society, Vol. 127, Issue 20
  • DOI: 10.1021/ja043764d

Effect of Ions on the Hydrophobic Interaction between Two Plates
journal, April 2007

  • Zangi, Ronen; Hagen, Morten; Berne, B. J.
  • Journal of the American Chemical Society, Vol. 129, Issue 15
  • DOI: 10.1021/ja068305m

Atomistic Molecular Dynamics Simulations of Peptide Amphiphile Self-Assembly into Cylindrical Nanofibers
journal, March 2011

  • Lee, One-Sun; Stupp, Samuel I.; Schatz, George C.
  • Journal of the American Chemical Society, Vol. 133, Issue 10
  • DOI: 10.1021/ja110966y

Self-Assembly of Highly Ordered Peptide Amphiphile Metalloporphyrin Arrays
journal, August 2012

  • Fry, H. Christopher; Garcia, Jamie M.; Medina, Matthew J.
  • Journal of the American Chemical Society, Vol. 134, Issue 36
  • DOI: 10.1021/ja304674d

Pathway Selection in Peptide Amphiphile Assembly
journal, June 2014

  • Korevaar, Peter A.; Newcomb, Christina J.; Meijer, E. W.
  • Journal of the American Chemical Society, Vol. 136, Issue 24
  • DOI: 10.1021/ja503882s

Enthalpy−Entropy Contributions to the Potential of Mean Force of Nanoscopic Hydrophobic Solutes
journal, April 2006

  • Choudhury, Niharendu; Pettitt, B. Montgomery
  • The Journal of Physical Chemistry B, Vol. 110, Issue 16
  • DOI: 10.1021/jp056909r

Molecular Simulation Study of Peptide Amphiphile Self-Assembly
journal, February 2008

  • Velichko, Yuri S.; Stupp, Samuel I.; de la Cruz, Monica Olvera
  • The Journal of Physical Chemistry B, Vol. 112, Issue 8
  • DOI: 10.1021/jp074420n

Self-Assembly Process of Peptide Amphiphile Worm-Like Micelles
journal, December 2011

  • Shimada, Tomoko; Sakamoto, Naoki; Motokawa, Ryuhei
  • The Journal of Physical Chemistry B, Vol. 116, Issue 1
  • DOI: 10.1021/jp209105z

Role of Solvation Dynamics and Local Ordering of Water in Inducing Conformational Transitions in Poly( N -isopropylacrylamide) Oligomers through the LCST
journal, February 2012

  • Deshmukh, Sanket A.; Sankaranarayanan, Subramanian K. R. S.; Suthar, Kamlesh
  • The Journal of Physical Chemistry B, Vol. 116, Issue 9
  • DOI: 10.1021/jp210788u

Vibrational Spectra of Proximal Water in a Thermo-Sensitive Polymer Undergoing Conformational Transition Across the Lower Critical Solution Temperature
journal, April 2012

  • Deshmukh, Sanket A.; Sankaranarayanan, Subramanian K. R. S.; Mancini, Derrick C.
  • The Journal of Physical Chemistry B, Vol. 116, Issue 18
  • DOI: 10.1021/jp211831x

Interpretation of IR and Raman Line Shapes for H 2 O and D 2 O Ice Ih
journal, October 2012

  • Shi, L.; Gruenbaum, S. M.; Skinner, J. L.
  • The Journal of Physical Chemistry B, Vol. 116, Issue 47
  • DOI: 10.1021/jp3059239

Free Energy Profile and Mechanism of Self-Assembly of Peptide Amphiphiles Based on a Collective Assembly Coordinate
journal, July 2013

  • Yu, Tao; Schatz, George C.
  • The Journal of Physical Chemistry B, Vol. 117, Issue 30
  • DOI: 10.1021/jp404835q

Free-Energy Landscape for Peptide Amphiphile Self-Assembly: Stepwise versus Continuous Assembly Mechanisms
journal, October 2013

  • Yu, Tao; Schatz, George C.
  • The Journal of Physical Chemistry B, Vol. 117, Issue 45
  • DOI: 10.1021/jp409305e

Modeling Self-Assembly Processes Driven by Nonbonded Interactions in Soft Materials †
journal, August 2008

  • McCullagh, Martin; Prytkova, Tatiana; Tonzani, Stefano
  • The Journal of Physical Chemistry B, Vol. 112, Issue 34
  • DOI: 10.1021/jp803192u

Wormlike Micelle Formation in Peptide-Lipid Conjugates Driven by Secondary Structure Transformation of the Headgroups †
journal, October 2009

  • Shimada, Tomoko; Lee, Sangwoo; Bates, Frank S.
  • The Journal of Physical Chemistry B, Vol. 113, Issue 42
  • DOI: 10.1021/jp901727q

Modeling the Self-Assembly of Peptide Amphiphiles into Fibers Using Coarse-Grained Molecular Dynamics
journal, January 2012

  • Lee, One-Sun; Cho, Vince; Schatz, George C.
  • Nano Letters, Vol. 12, Issue 9
  • DOI: 10.1021/nl302487m

Internal dynamics of a supramolecular nanofibre
journal, May 2014

  • Ortony, Julia H.; Newcomb, Christina J.; Matson, John B.
  • Nature Materials, Vol. 13, Issue 8
  • DOI: 10.1038/nmat3979

Thermodynamic considerations for solubility and conformational transitions of poly-N-isopropyl-acrylamide
journal, January 2013

  • Kamath, Ganesh; Deshmukh, Sanket A.; Baker, Gary A.
  • Physical Chemistry Chemical Physics, Vol. 15, Issue 30
  • DOI: 10.1039/c3cp44076a

Peptide-amphiphile nanofibers: A versatile scaffold for the preparation of self-assembling materials
journal, April 2002

  • Hartgerink, J. D.; Beniash, E.; Stupp, S. I.
  • Proceedings of the National Academy of Sciences, Vol. 99, Issue 8, p. 5133-5138
  • DOI: 10.1073/pnas.072699999

Fourier Transform Infrared Spectroscopic Analysis of Protein Secondary Structures
journal, August 2007

Assembly and structure of α-helical peptide films on hydrophobic fluorocarbon surfaces
journal, March 2010

  • Weidner, Tobias; Samuel, Newton T.; McCrea, Keith
  • Biointerphases, Vol. 5, Issue 1
  • DOI: 10.1116/1.3317116
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    • DOI: 10.3762/bjoc.14.195

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    journal, September 2019

    Dynamic light scattering studies of the effects of salts on the diffusivity of cationic and anionic cavitands
    journal, January 2018

    • Wishard, Anthony; Gibb, Bruce C.
    • Beilstein Journal of Organic Chemistry, Vol. 14
    • DOI: 10.3762/bjoc.14.195
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