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Cooperativity in Long α- and 310-Helical Polyalanines: Both Electrostatic and van der Waals Interactions Are Essential

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Outgoing claims: the papers this work cites, builds on, or argues with.

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Design of Peptidic Foldamer Helices: A Stereochemical Patterning Approach
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Conformational Preferences of Short Peptide Fragments
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Evaluation of the intramolecular basis set superposition error in the calculations of larger molecules: [n]helicenes and Phe‐Gly‐Phe tripeptide
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Molecular tailoring approach in conjunction with MP2 and Ri‐MP2 codes: A comparison with fragment molecular orbital method
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Dispersion interactions in density‐functional theory
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Quantum mechanics simulation of protein dynamics on long timescale
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Cooperative effects in hydrogen‐bonding of protein secondary structure elements: A systematic analysis of crystal data using Secbase
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The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
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Proteins. Structures and molecular properties
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DFT studies on helix formation in N-acetyl-(L-alanyl)n-N′-methylamide for n=1–20
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Density Functionals with Broad Applicability in Chemistry
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Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories
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Assessment of the Performance of the M05−2X and M06−2X Exchange-Correlation Functionals for Noncovalent Interactions in Biomolecules
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Unified Inter- and Intramolecular Dispersion Correction Formula for Generalized Gradient Approximation Density Functional Theory
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310 Helix Versus .alpha.-Helix: A Molecular Dynamics Study of Conformational Preferences of Aib and Alanine
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Conformations of Unsolvated Valine-Based Peptides
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Metal-Ion Enhanced Helicity in the Gas Phase
inferredcites →https://doi.org/10.1021/ja003482nopenalex-snapshot
A Theoretical Study on the Origin of Cooperativity in the Formation of 310- and α-Helices
inferredcites →https://doi.org/10.1021/ja003680eopenalex-snapshot
Structure and Conformational Behavior of Biopolymers by Density Functional Calculations Employing Periodic Boundary Conditions. I. The Case of Polyglycine, Polyalanine, and Poly-α-aminoisobutyric Acid in Vacuo
inferredcites →https://doi.org/10.1021/ja0038934openalex-snapshot
α- and 310-Helix Interconversion: A Quantum-Chemical Study on Polyalanine Systems in the Gas Phase and in Aqueous Solvent
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Discrimination between Peptide 310- and α-Helices. Theoretical Analysis of the Impact of α-Methyl Substitution on Experimental Spectra
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A Theoretical Study of β-Sheet Models: Is the Formation of Hydrogen-Bond Networks Cooperative?
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H-Bonding Cooperativity and Energetics of α-Helix Formation of Five 17-Amino Acid Peptides
inferredcites →https://doi.org/10.1021/ja0381353openalex-snapshot
π-Helix Preference in Unsolvated Peptides
inferredcites →https://doi.org/10.1021/ja0427247openalex-snapshot
An Efficient Fragment-Based Approach for Predicting the Ground-State Energies and Structures of Large Molecules
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Extreme Stability of an Unsolvated α-Helix
inferredcites →https://doi.org/10.1021/ja048831iopenalex-snapshot
Comparison of Fully Optimized α- and 310-Helices with Extended β-Strands. An ONIOM Density Functional Theory Study
inferredcites →https://doi.org/10.1021/ja049298+openalex-snapshot
Water Molecule Adsorption on Short Alanine Peptides: How Short Is the Shortest Gas-Phase Alanine-Based Helix?
inferredcites →https://doi.org/10.1021/ja052894zopenalex-snapshot
Gas Phase Formation of a 310-Helix in a Three-Residue Peptide Chain: Role of Side Chain-Backbone Interactions as Evidenced by IR−UV Double Resonance Experiments
inferredcites →https://doi.org/10.1021/ja053538jopenalex-snapshot
Structural Transitions in the Polyalanine α-Helix under Uniaxial Strain
inferredcites →https://doi.org/10.1021/ja053839topenalex-snapshot
Enthalpies of Hydrogen-Bonds in α-Helical Peptides. An ONIOM DFT/AM1 Study
inferredcites →https://doi.org/10.1021/ja103996qopenalex-snapshot
Gas-Phase Folding of a Two-Residue Model Peptide Chain: On the Importance of an Interplay between Experiment and Theory
inferredcites →https://doi.org/10.1021/ja983021qopenalex-snapshot
Design of Helices That Are Stable in Vacuo
inferredcites →https://doi.org/10.1021/ja983996aopenalex-snapshot
Helix Formation in Unsolvated Alanine-Based Peptides: Helical Monomers and Helical Dimers
inferredcites →https://doi.org/10.1021/jp0213349openalex-snapshot
Compact → Extended Helix Transitions of Polyalanine in Vacuo
inferredcites →https://doi.org/10.1021/jp026848mopenalex-snapshot
Density Functional Theory Study of the Cooperativity of Hydrogen Bonds in Finite and Infinite α-Helices
inferredcites →https://doi.org/10.1021/jp0365209openalex-snapshot
Cooperativity in Amide Hydrogen Bonding Chains. Relation between Energy, Position, and H-Bond Chain Length in Peptide and Protein Folding Models
inferredcites →https://doi.org/10.1021/jp057161fopenalex-snapshot
Electron Density Redistribution Accounts for Half the Cooperativity of α Helix Formation
inferredcites →https://doi.org/10.1021/jp062104nopenalex-snapshot
A New Algorithm for Molecular Fragmentation in Quantum Chemical Calculations
inferredcites →https://doi.org/10.1021/jp067721qopenalex-snapshot
Generalized Energy-Based Fragmentation Approach for Computing the Ground-State Energies and Properties of Large Molecules
inferredcites →https://doi.org/10.1021/jp077728nopenalex-snapshot
First-Principles Free-Energy Analysis of Helix Stability: The Origin of the Low Entropy in π Helices
inferredcites →https://doi.org/10.1021/jp102223sopenalex-snapshot
Modeling the Structural and Electronic Properties of an Optically Active Regioregular Polythiophene
inferredcites →https://doi.org/10.1021/jp103074fopenalex-snapshot
An Efficient Implementation of the Generalized Energy-Based Fragmentation Approach for General Large Molecules
inferredcites →https://doi.org/10.1021/jp1038267openalex-snapshot
Low-Lying Structures and Stabilities of Large Water Clusters: Investigation Based on the Combination of the AMOEBA Potential and Generalized Energy-Based Fragmentation Approach
inferredcites →https://doi.org/10.1021/jp103850hopenalex-snapshot
Mutual Relationship between Stacking and Hydrogen Bonding in DNA. Theoretical Study of Guanine−Cytosine, Guanine−5-methylcytosine, and Their Dimers
inferredcites →https://doi.org/10.1021/jp111525popenalex-snapshot
Catalytic Roles of Active-Site Residues in 2-Methyl-3-hydroxypyridine-5-carboxylic Acid Oxygenase: An ONIOM/DFT Study
inferredcites →https://doi.org/10.1021/jp8026385openalex-snapshot
Geometry Optimizations and Vibrational Spectra of Large Molecules from a Generalized Energy-Based Fragmentation Approach
inferredcites →https://doi.org/10.1021/jp8063646openalex-snapshot
Ramachandran Revisited. DFT Energy Surfaces of Diastereomeric Trialanine Peptides in the Gas Phase and Aqueous Solution
inferredcites →https://doi.org/10.1021/jp8071525openalex-snapshot
Understanding the Role of Intra- and Intermolecular Interactions in the Formation of Single- and Double-Helical Structures of Aromatic Oligoamides: A Computational Study
inferredcites →https://doi.org/10.1021/jp901570ropenalex-snapshot
Evaluation of MP2, DFT, and DFT-D Methods for the Prediction of Infrared Spectra of Peptides
inferredcites →https://doi.org/10.1021/jp9031207openalex-snapshot
Estimation of N−H···O═C Intramolecular Hydrogen Bond Energy in Polypeptides
inferredcites →https://doi.org/10.1021/jp964027+openalex-snapshot
Multidimensional Conformational Free Energy Surface Exploration: Helical States of Ala n and Aib n Peptides
inferredcites →https://doi.org/10.1021/jp983840xopenalex-snapshot
Computer Simulation Studies of Finite Temperature Conformational Equilibrium in Alanine-Based Peptides
inferredcites →https://doi.org/10.1021/jz101394uopenalex-snapshot
Secondary Structure of Ac-Alan-LysH+ Polyalanine Peptides (n = 5,10,15) in Vacuo: Helical or Not?
inferredcites →https://doi.org/10.1039/b612615dopenalex-snapshot
Helices and Sheets in vacuo
inferredcites →https://doi.org/10.1039/b703896hopenalex-snapshot
Fragment energy approach to Hartree–Fock calculations of macromolecules
inferredcites →https://doi.org/10.1063/1.1424928openalex-snapshot
Empirical correction to density functional theory for van der Waals interactions
inferredcites →https://doi.org/10.1063/1.1879792openalex-snapshot
Approximate ab initio energies by systematic molecular fragmentation
inferredcites →https://doi.org/10.1063/1.2339019openalex-snapshot
Molecular tailoring approach for geometry optimization of large molecules: Energy evaluation and parallelization strategies
inferredcites →https://doi.org/10.1063/1.2347710openalex-snapshot
Accuracy and efficiency of electronic energies from systematic molecular fragmentation
inferredcites →https://doi.org/10.1063/1.3160675openalex-snapshot
Local explicitly correlated coupled-cluster methods: Efficient removal of the basis set incompleteness and domain errors
inferredcites →https://doi.org/10.1063/1.3213194openalex-snapshot
Dispersion-corrected Møller–Plesset second-order perturbation theory
inferredcites →https://doi.org/10.1063/1.3222639openalex-snapshot
Accurate treatment of nonbonded interactions within systematic molecular fragmentation
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Density-functional thermochemistry. III. The role of exact exchange
inferredcites →https://doi.org/10.1073/pnas.032665199openalex-snapshot
The enthalpy of the alanine peptide helix measured by isothermal titration calorimetry using metal-binding to induce helix formation
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Polyproline II structure in a sequence of seven alanine residues
inferredcites →https://doi.org/10.1080/00268976.2011.558858openalex-snapshot
Enthalpy difference between conformations of normal alkanes: effects of basis set and chain length on intramolecular basis set superposition error
inferredcites →https://doi.org/10.1103/physreva.38.3098openalex-snapshot
Density-functional exchange-energy approximation with correct asymptotic behavior
inferredcites →https://doi.org/10.1103/physrevb.37.785openalex-snapshot
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
inferredcites →https://doi.org/10.1103/physrevlett.106.118102openalex-snapshot
Unraveling the Stability of Polypeptide Helices: Critical Role of van der Waals Interactions
inferredcites →https://doi.org/10.1146/annurev.physchem.51.1.179openalex-snapshot
Peptides and Proteins in the Vapor Phase

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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