Unraveling the stability of polypeptide helices: critical role of van der Waals interactions.
about
How cations change peptide structure.First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids.Contribution of the empirical dispersion correction on the conformation of short alanine peptides obtained by gas-phase QM calculations.Role of methyl-induced polarization in ion bindingTrends for isolated amino acids and dipeptides: Conformation, divalent ion binding, and remarkable similarity of binding to calcium and lead.Mapping and classifying molecules from a high-throughput structural database.Efficient Parameter Estimation of Generalizable Coarse-Grained Protein Force Fields Using Contrastive Divergence: A Maximum Likelihood Approach.Charge-Induced Unzipping of Isolated Proteins to a Defined Secondary Structure.From Compact to String-The Role of Secondary and Tertiary Structure in Charge-Induced Unzipping of Gas-Phase Proteins.Comprehensive and accurate Ab initio energy surface of simple alanine peptides.Van der Waals forces in the perfluorinated metal-organic framework zinc 1,2-bis(4-pyridyl)ethane tetrafluoroterephthalate.Accurate and efficient method for many-body van der Waals interactions.Role of single-point mutations and deletions on transition temperatures in ideal proteinogenic heteropolymer chains in the gas phase.Exploring the conformational preferences of 20-residue peptides in isolation: Ac-Ala19-Lys + H(+)vs. Ac-Lys-Ala19 + H(+) and the current reach of DFT.Assessing the stability of alanine-based helices by conformer-selective IR spectroscopy.Origin of cooperativity in hydrogen bonding.Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions.Heats of formation of the amino acids re-examined by means of W1-F12 and W2-F12 theoriesProblems, successes and challenges for the application of dispersion-corrected density-functional theory combined with dispersion-based implicit solvent models to large-scale hydrophobic self-assembly and polymorphism
P2860
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P2860
Unraveling the stability of polypeptide helices: critical role of van der Waals interactions.
description
2011 nî lūn-bûn
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2011年の論文
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2011年学术文章
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2011年学术文章
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2011年学术文章
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2011年学术文章
@zh-hans
2011年学术文章
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2011年学术文章
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2011年學術文章
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2011年學術文章
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name
Unraveling the stability of po ...... of van der Waals interactions.
@en
Unraveling the stability of po ...... of van der Waals interactions.
@nl
type
label
Unraveling the stability of po ...... of van der Waals interactions.
@en
Unraveling the stability of po ...... of van der Waals interactions.
@nl
prefLabel
Unraveling the stability of po ...... of van der Waals interactions.
@en
Unraveling the stability of po ...... of van der Waals interactions.
@nl
P2860
P50
P1476
Unraveling the stability of po ...... of van der Waals interactions.
@en
P2093
Alexandre Tkatchenko
Joel Ireta
P2860
P304
P356
10.1103/PHYSREVLETT.106.118102
P407
P577
2011-03-16T00:00:00Z