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Sequence Modulates Polypeptoid Hydration Water Structure and Dynamics

Journal Article · · Biomacromolecules
 [1];  [2];  [1];  [3];  [4];  [1]
  1. Department of Chemical Engineering, University of California, Santa Barbara, California 93106, United States
  2. Department of Chemical Engineering, University of California, Santa Barbara, California 93106, United States; Department of Chemical Engineering, University of Puerto Rico, Mayagüez, Puerto Rico 00681, United States
  3. Department of Chemical Engineering, University of California, Santa Barbara, California 93106, United States; Department of Materials, University of California, Santa Barbara, California 93106, United States
  4. Department of Chemical Engineering, University of California, Santa Barbara, California 93106, United States; Department of Chemistry and Biochemistry, University of California, Santa Barbara, California 93106, United States

Not provided.

Research Organization:
Univ. of Texas, Austin, TX (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
SC0019272
OSTI ID:
1977769
Journal Information:
Biomacromolecules, Vol. 23, Issue 4; ISSN 1525-7797
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

References (81)

Extended surfaces modulate hydrophobic interactions of neighboring solutes journal October 2011
Observation of ice-like water layers at an aqueous protein surface journal December 2014
Water Determines the Structure and Dynamics of Proteins journal April 2016
Identifying hydrophobic protein patches to inform protein interaction interfaces journal February 2021
Mapping the Hydropathy of Amino Acids Based on Their Local Solvation Structure journal June 2014
Mechanism‐Dependent Modulation of Ultrafast Interfacial Water Dynamics in Intrinsically Disordered Protein Complexes journal February 2019
Hydration water mobility is enhanced around tau amyloid fibers journal April 2015
Hydrophobic interactions in model enclosures from small to large length scales: non-additivity in explicit and implicit solvent models journal January 2010
Hydrophobicity of protein surfaces: Separating geometry from chemistry journal February 2008
A comparison of the structure and dynamics of liquid water at hydrophobic and hydrophilic surfaces—a molecular dynamics simulation study journal February 1994
Fluctuations of Water near Extended Hydrophobic and Hydrophilic Surfaces journal February 2010
Computational discovery of chemically patterned surfaces that effect unique hydration water dynamics journal July 2018
Spatially Heterogeneous Water Properties at Disordered Surfaces Decrease the Hydrophobicity of Nonpolar Self-Assembled Monolayers journal July 2019
Is water structure around hydrophobic groups clathrate-like? journal August 1995
Water’s Structure around Hydrophobic Solutes and the Iceberg Model journal February 2013
Differences in hydration structure near hydrophobic and hydrophilic amino acids journal October 1997
Hydration and hydrogen bond network of water around hydrophobic surface investigated by terahertz spectroscopy journal December 2014
Molecular View of Water Dynamics near Model Peptides journal July 2005
Exploring hydrophobicity by THz absorption spectroscopy of solvated amino acids journal January 2011
NMR Studies on Dynamic Structure of Hydrated Water Molecules in Alcohol-D2 O Solutions journal August 1996
Thermal Signature of Hydrophobic Hydration Dynamics journal August 2008
Hydrophobicity at Small and Large Length Scales journal June 1999
Enhanced surface hydrophobicity by coupling of surface polarity and topography journal August 2009
Local Structure and Dynamics of Hydration Water in Intrinsically Disordered Proteins journal April 2015
Hydration Water Distribution around Intrinsically Disordered Proteins journal March 2018
Sequence Programmable Peptoid Polymers for Diverse Materials Applications journal April 2015
Where Biology and Traditional Polymers Meet: The Potential of Associating Sequence-Defined Polymers for Materials Science journal August 2021
Peptoid Backbone Flexibilility Dictates Its Interaction with Water and Surfaces: A Molecular Dynamics Investigation journal January 2018
Atomistic Study of Zwitterionic Peptoid Antifouling Brushes journal August 2018
Kinetics and Equilibria of Cis/Trans Isomerization of Backbone Amide Bonds in Peptoids journal October 2007
Quantifying Polypeptoid Conformational Landscapes through Integrated Experiment and Simulation journal May 2021
Development and use of an atomistic CHARMM-based forcefield for peptoid simulation journal November 2013
Avogadro: an advanced semantic chemical editor, visualization, and analysis platform journal August 2012
OpenMM 7: Rapid development of high performance algorithms for molecular dynamics journal July 2017
Rattle: A “velocity” version of the shake algorithm for molecular dynamics calculations journal October 1983
Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water models journal October 1992
Statistically optimal analysis of samples from multiple equilibrium states journal September 2008
Use of the Weighted Histogram Analysis Method for the Analysis of Simulated and Parallel Tempering Simulations journal November 2006
GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers journal September 2015
van der Waals Volumes and Radii journal March 1964
All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins journal April 1998
Building Water Models: A Different Approach journal October 2014
Water models for biomolecular simulations: Water models for biomolecular simulations journal November 2017
Surface chemical heterogeneity modulates silica surface hydration journal March 2018
Force Field and a Surface Model Database for Silica to Simulate Interfacial Properties in Atomic Resolution journal April 2014
Decoding signatures of structure, bulk thermodynamics, and solvation in three-body angle distributions of rigid water models journal September 2019
Quantitative cw Overhauser effect dynamic nuclear polarization for the analysis of local water dynamics journal October 2013
Sequence Effects on Block Copolymer Self-Assembly through Tuning Chain Conformation and Segregation Strength Utilizing Sequence-Defined Polypeptoids journal January 2019
How Water’s Properties Are Encoded in Its Molecular Structure and Energies journal September 2017
Triplet correlation functions in liquid water journal November 2014
Solvation. A molecular dynamics study of a dipeptide in water journal April 1979
Hydration Dynamics Near a Model Protein Surface journal March 2004
Configurational entropy and diffusivity of supercooled water journal July 2000
Relationship between Structure, Entropy, and Diffusivity in Water and Water-Like Liquids journal May 2010
On the Use of Excess Entropy Scaling to Describe the Dynamic Properties of Water journal August 2010
Water Tetrahedrons, Hydrogen-Bond Dynamics, and the Orientational Mobility of Water around Hydrophobic Solutes journal April 2014
Entropy connects water structure and dynamics in protein hydration layer journal January 2018
Water Structure and Properties at Hydrophilic and Hydrophobic Surfaces journal June 2020
Spatially Heterogeneous Surface Water Diffusivity around Structured Protein Surfaces at Equilibrium journal November 2017
Self-diffusion in normal and heavy water in the range 1-45.deg. journal March 1973
Diaphragm cell for high-temperature diffusion measurements. Tracer Diffusion coefficients for water to 363 K
  • Easteal, Allan J.; Price, William E.; Woolf, Lawrence A.
  • Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, Vol. 85, Issue 5 https://doi.org/10.1039/f19898501091
journal January 1989
Pressure and temperature dependence of the self diffusion coefficient of water and oxygen-18 water
  • Harris, Kenneth R.; Woolf, Lawrence A.
  • Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, Vol. 76, Issue 0 https://doi.org/10.1039/f19807600377
journal January 1980
Temperature-dependent self-diffusion coefficients of water and six selected molecular liquids for calibration in accurate 1H NMR PFG measurements journal January 2000
Self‐Diffusion in Liquid Water to −31°C journal December 1972
Self‐Diffusion in Liquids: H 2 O, D 2 O, and Na journal December 1970
Measurement of diffusion coefficients using a quick echo split NMR imaging technique journal January 1994
Self‐Diffusion Coefficients and Rotational Correlation Times in Polar Liquids. II journal September 1971
Water Hydrogen-Bond Dynamics around Amino Acids: The Key Role of Hydrophilic Hydrogen-Bond Acceptor Groups journal February 2010
Hydration Behavior under Confinement by Nanoscale Surfaces with Patterned Hydrophobicity and Hydrophilicity journal December 2006
Microscopic Wetting of Mixed Self-assembled Monolayers: A Molecular Dynamics Study journal February 2009
Characterizing hydrophobicity of interfaces by using cavity formation, solute binding, and water correlations journal August 2009
Coarse-grained modeling of the interface between water and heterogeneous surfaces journal January 2009
Atomistic simulations of wetting properties and water films on hydrophilic surfaces journal April 2017
Nonadditive Interactions Mediated by Water at Chemically Heterogeneous Surfaces: Nonionic Polar Groups and Hydrophobic Interactions journal December 2017
Hydrophobic Interactions and Dewetting between Plates with Hydrophobic and Hydrophilic Domains journal March 2009
Do Molecules as Small as Neopentane Induce a Hydrophobic Response Similar to That of Large Hydrophobic Surfaces? journal October 2003
How proteins modify water dynamics journal June 2018
Magnitude and Molecular Origin of Water Slowdown Next to a Protein journal February 2012
Hydrophobicity of Proteins and Interfaces: Insights from Density Fluctuations journal July 2011
Engineered Biomimetic Polymers as Tunable Agents for Controlling CaCO3 Mineralization journal April 2011
Programming Amphiphilic Peptoid Oligomers for Hierarchical Assembly and Inorganic Crystallization journal November 2020