(Q57255940)

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

21 January 2018

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Principles that determine the structure of proteins

21 January 2018

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

21 January 2018

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Characterization of protein secondary structure from NMR chemical shifts

21 January 2018

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

21 January 2018

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Artificial fibrous proteins: a review

21 January 2018

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

21 January 2018

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Stability of alpha-helices

21 January 2018

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

21 January 2018

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Conformational Equilibrium in Glycine: Experimental Jet-Cooled Raman Spectrum

21 January 2018

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

21 January 2018

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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

21 January 2018

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

21 January 2018

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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

21 January 2018

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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

21 January 2018

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21 January 2018

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

21 January 2018

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

21 January 2018

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Neural network approach to quantum-chemistry data: accurate prediction of density functional theory energies

21 January 2018

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Hybrid Meta Density Functional Theory Methods for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions: The MPW1B95 and MPWB1K Models and Comparative Assessments for Hydrogen Bonding and van der Waals Interactions

21 January 2018

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Density Functionals with Broad Applicability in Chemistry

21 January 2018

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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

21 January 2018

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

21 January 2018

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

21 January 2018

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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.

21 January 2018

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

21 January 2018

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

21 January 2018

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Quantitative Measurement of Ethanol Distribution over Fractions of Ethanol−Gasoline Fuel

21 January 2018

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Wavelet neural network (WNN) approach for calibration model building based on gasoline near infrared (NIR) spectra

21 January 2018

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

21 January 2018

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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?

21 January 2018

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