Is quantum chemical treatment of biopolymers accurate? Intramolecular basis set superposition error (BSSE) (Q57255940)

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Communications: Is quantum chemical treatment of biopolymers accurate? Intramolecular basis set superposition error (BSSE)

Language	Label	Description	Also known as
English	Is quantum chemical treatment of biopolymers accurate? Intramolecular basis set superposition error (BSSE)	academic article	Communications: Is quantum chemical treatment of biopolymers accurate? Intramolecular basis set superposition error (BSSE)

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scholarly article

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Is quantum chemical treatment of biopolymers accurate? Intramolecular basis set superposition error (BSSE) (English)

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based on heuristic

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1

object named as

Roman M. Balabin

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language of work or name

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publication date

21 June 2010

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number of pages

4

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full work available at URL

https://aip.scitation.org/doi/10.1063/1.3442466

http://archive.li/Yhdoj

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https://aip.scitation.org/doi/pdf/10.1063/1.3442466?class=pdf

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Journal of Chemical Physics

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132

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231101

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23

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A theoretical study on the origin of cooperativity in the formation of 3(10)- and alpha-helices.

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Structure and conformational behavior of biopolymers by density functional calculations employing periodic boundary conditions. I. The case of polyglycine, polyalanine, and poly-alpha-aminoisobutyric acid in vacuo

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Principles that determine the structure of proteins

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Dictionary of protein secondary structure: pattern recognition of hydrogen-bonded and geometrical features

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Characterization of protein secondary structure from NMR chemical shifts

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Folding by numbers: primary sequence statistics and their use in studying protein folding

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Artificial fibrous proteins: a review

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Helix stabilization by Glu-...Lys+ salt bridges in short peptides of de novo design

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Stability of alpha-helices

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Conformational equilibrium in glycine: Focal-point analysis and ab initio limit

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Conformational Equilibrium in Glycine: Experimental Jet-Cooled Raman Spectrum

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Cooperative 4-pyridone H-bonds with extraordinary stability. A DFT molecular orbital study.

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The energetic and structural effects of single amino acid substitutions upon capped alpha-helical peptides containing 17 amino acid residues. An ONIOM DFT/AM1 study

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Spectroscopic evidence for gas-phase formation of successive beta-turns in a three-residue peptide chain

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Intermolecular dispersion interactions of normal alkanes with rare gas atoms: van der Waals complexes of n-pentane with helium, neon, and argon

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Enthalpy difference between conformations of normal alkanes: Intramolecular basis set superposition error (BSSE) in the case of n-butane and n-hexane

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Popular theoretical methods predict benzene and arenes to be nonplanar

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Intramolecular basis set superposition error effects on the planarity of benzene and other aromatic molecules: a solution to the problem

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Tautomeric equilibrium and hydrogen shifts in tetrazole and triazoles: focal-point analysis and ab initio limit

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Density Functionals with Broad Applicability in Chemistry

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The role of the HOOO(-) anion in the ozonation of alcohols: large differences in the gas-phase and in the solution-phase mechanism

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Enthalpy difference between conformations of normal alkanes: Raman spectroscopy study of n-pentane and n-butane

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Boryl substitution of acetaldehyde makes it an enol: inconsistency between Gn/CBS and ab initio/DFT data

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Origin of intrinsic 3(10)-helix versus strand stability in homopolypeptides and its implications for the accuracy of the Amber force field.

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Petroleum resins adsorption onto quartz sand: near infrared (NIR) spectroscopy study

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Capabilities of near Infrared Spectroscopy for the Determination of Petroleum Macromolecule Content in Aromatic Solutions

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The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

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Intramolecular basis set superposition error as a measure of basis set incompleteness: can one reach the basis set limit without extrapolation?

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Identifiers

10.1063/1.3442466

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Semantic Scholar paper ID

30a4dd5b0f7f16eadc0b7378f3461b342154abd0

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