Proline and Water Stabilization of a Universal Two-Step Folding Mechanism for β-Turn Formation in Solution.

No abstract is available for this paper.

• Publication year

  2018

• Venue

  Journal of the American Chemical Society

• Publication date

  2018-05-27

• Fields of study

  Medicine, Materials Science, Chemistry

• Identifiers
  DOI 10.1021/jacs.8b03643PMID 29804450
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

• Calcium ions in aqueous solutions: Accurate force field description aided by ab initio molecular dynamics and neutron scattering.

  2018cited by this paper
• The structures of liquid pyridine and naphthalene: the effects of heteroatoms and core size on aromatic interactions.

  2018cited by this paper
• Highly compressed water structure observed in a perchlorate aqueous solution

  2017cited by this paper
• Salt Interactions in Solution Prevent Direct Association of Urea with a Peptide Backbone.

  2017cited by this paper
• Atomic scale insights into urea-peptide interactions in solution.

  2016cited by this paper
• Studying the role of cooperative hydration in stabilizing folded protein states

  2016cited by this paper
• On the atomic structure of cocaine in solution.

  2016cited by this paper
• Backbone hydration determines the folding signature of amino acid residues.

  2015cited by this paper
• Amphipathic solvation of indole: implications for the role of tryptophan in membrane proteins.

  2015cited by this paper
• Structure and dynamics of aqueous 2-propanol: a THz-TDS, NMR and neutron diffraction study.

  2015cited by this paper
• Polar stacking of molecules in liquid chloroform.

  2015cited by this paper
• Short-range interactions of concentrated proline in aqueous solution.

  2014cited by this paper
• Water Mediation Is Essential to Nucleation of β-Turn Formation in Peptide Folding Motifs

  2013cited by this paper
• Extension of the CHARMM general force field to sulfonyl‐containing compounds and its utility in biomolecular simulations

  2012cited by this paper
• The Protein-Folding Problem, 50 Years On

  2012cited by this paper
• Optimization of the additive CHARMM all-atom protein force field targeting improved sampling of the backbone φ, ψ and side-chain χ(1) and χ(2) dihedral angles.

  2012cited by this paper
• Levinthal’s question revisited, and answered

  2012cited by this paper
• Benchmarking the thermodynamic analysis of water molecules around a model beta sheet

  2012cited by this paper
• Capturing protein structural kinetics by mass spectrometry.

  2011cited by this paper
• Common folding mechanism of a beta-hairpin peptide via non-native turn formation revealed by unbiased molecular dynamics simulations.

  2009cited by this paper
• CHARMM general force field: A force field for drug‐like molecules compatible with the CHARMM all‐atom additive biological force fields

  2009cited by this paper
• PACKMOL: A package for building initial configurations for molecular dynamics simulations

  2009cited by this paper
• GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation.

  2008cited by this paper
• Dehydration-driven solvent exposure of hydrophobic surfaces as a driving force in peptide folding

  2007cited by this paper
• Hydration of sodium, potassium, and chloride ions in solution and the concept of structure maker/breaker.

  2007cited by this paper
• Increasing protein conformational stability by optimizing beta-turn sequence.

  2007cited by this paper
• A pre-existing hydrophobic collapse in the unfolded state of an ultrafast folding protein

  2007cited by this paper
• Water mediation in protein folding and molecular recognition.

  2006cited by this paper
• Assessing computational amino acid beta-turn propensities with a phage-displayed combinatorial library and directed evolution.

  2006cited by this paper
• Interfaces and the driving force of hydrophobic assembly

  2005cited by this paper
• Hydrophobic Collapse in Multidomain Protein Folding

  2004cited by this paper
• On the structure of liquid hydrogen fluoride.

  2004cited by this paper
• Extending the treatment of backbone energetics in protein force fields: Limitations of gas‐phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics simulations

  2004cited by this paper
• Protein folding mediated by solvation: Water expulsion and formation of the hydrophobic core occur after the structural collapse

  2002cited by this paper
• Role of protein-water hydrogen bond dynamics in the protein dynamical transition.

  2002cited by this paper
• Critical role of beta-hairpin formation in protein G folding.

  2000cited by this paper
• All-atom empirical potential for molecular modeling and dynamics studies of proteins.

  1998cited by this paper
• A short linear peptide that folds into a native stable β-hairpin in aqueous solution

  1994cited by this paper
• Prediction of Protein Structure and the Principles of Protein Conformation

  1989cited by this paper
• Analysis and prediction of the different types of beta-turn in proteins.

  1988cited by this paper
• Theory for the folding and stability of globular proteins.

  1985cited by this paper
• Canonical dynamics: Equilibrium phase-space distributions.

  1985cited by this paper
• Specific intermediates in the folding reactions of small proteins and the mechanism of protein folding.

  1982cited by this paper
• Conformational parameters for amino acids in helical, beta-sheet, and random coil regions calculated from proteins.

  1974cited by this paper
• Principles that govern the folding of protein chains.

  1973cited by this paper
• Folding of polypeptide chains in proteins: a proposed mechanism for folding.

  1971cited by this paper
• Stereochemistry of polypeptide chain configurations.

  1963cited by this paper

• The Role of the Electronic Structure during Protein Folding through Electron Density-Based Quantum Chemical Descriptors

  2026cites this paper
• Interplay between Intrinsic Propensities of Amino Acids, Backbone Hydrogen Bonding, and Solvent Effects Governs the Secondary Structures of Peptides.

  2025cites this paper
• Trimethylamine-N-oxide depletes urea in a peptide solvation shell

  2024cites this paper
• Visualization of Self-Assembly and Hydration of a β-Hairpin through Integrated Small and Wide-Angle Neutron Scattering

  2023cites this paper
• Hydration Dynamics of Model Peptides with Different Hydrophobic Character

  2022cites this paper
• Aggregated amphiphilic antimicrobial peptides embedded in bacterial membranes.

  2020cites this paper
• Hydration of Carboxyl Groups: A Route toward Molecular Recognition?

  2020cites this paper
• Role of Water in Sucrose, Lactose, and Sucralose Taste: The Sweeter, The Wetter?

  2019cites this paper
• Competition between dispersion interactions and conventional hydrogen bonding: insights from a theoretical study on Z-Arg-OH.

  2019cites this paper
• Electronic circular dichroism and nuclear magnetic resonance studies of peptides derived from the FKBP52‐interacting β‐turn of the hERα ligand‐binding domain

  2019cites this paper
• Hydrogen Bond Length as a Key To Understanding Sweetness.

  2018cites this paper
• Elucidating the intermolecular hydrogen bonding interaction of proline with amides—quantum chemical calculations

  2018cites this paper