Comparison of some dispersion-corrected and traditional functionals as applied to peptides and conformations of cyclohexane derivatives.

Comparison of some dispersion-corrected and traditional functionals as applied to peptides and conformations of cyclohexane derivatives.

Item
http://www.wikidata.org/entity/Q36157020
Comparison of some dispersion-corrected and traditional functionals with CCSD(T) and MP2 ab initio methods: dispersion, induction, and basis set superposition errorDensity functional theory study of β-hairpins in antiparallel β-sheets, a new classification based upon H-bond topology.The folding of acetyl(Ala)28NH2 and acetyl(Ala)40NH2 extended strand peptides into antiparallel β-sheets. A density functional theory study of β-sheets with β-turns.A reinvestigation of the dimer of para-benzoquinone and pyrimidine with MP2, CCSD(T), and DFT using functionals including those designed to describe dispersion.The interactions of phenylalanines in β-sheet-like structures from molecular orbital calculations using density functional theory (DFT), MP2, and CCSD(T) methodsCapping amyloid β-sheets of the tau-amyloid structure VQIVYK with hexapeptides designed to arrest growth. An ONIOM and density functional theory study.Capping parallel β-sheets of acetyl(Ala)6NH2 with an acetyl(Ala)5ProNH2 can arrest the growth of the sheet, suggesting a potential for curtailing amyloid growth. An ONIOM and density functional theory study.An improved AMBER force field for α,α-dialkylated peptides: intrinsic and solvent-induced conformational preferences of model systems.Extension of the AMBER force field to cyclic α,α dialkylated peptides.Density functional theory study of the interaction of vinyl radical, ethyne, and ethene with benzene, aimed to define an affordable computational level to investigate stability trends in large van der Waals complexes.The influence of solvent on conformational properties of peptides with Aib residue-a DFT study.Modeling the archetype cysteine protease reaction using dispersion corrected density functional methods in ONIOM-type hybrid QM/MM calculations; the proteolytic reaction of papain.
P2860

Comparison of some dispersion-corrected and traditional functionals as applied to peptides and conformations of cyclohexane derivatives.

Item
http://www.wikidata.org/entity/Q36157020
description
2012 nî lūn-bûn
@nan
2012年の論文
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2012年論文
@yue
2012年論文
@zh-hant
2012年論文
@zh-hk
2012年論文
@zh-mo
2012年論文
@zh-tw
2012年论文
@wuu
2012年论文
@zh
2012年论文
@zh-cn
name
Comparison of some dispersion- ...... ns of cyclohexane derivatives.
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Comparison of some dispersion- ...... ns of cyclohexane derivatives.
@en
type
label
Comparison of some dispersion- ...... ns of cyclohexane derivatives.
@ast
Comparison of some dispersion- ...... ns of cyclohexane derivatives.
@en
prefLabel
Comparison of some dispersion- ...... ns of cyclohexane derivatives.
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Comparison of some dispersion- ...... ns of cyclohexane derivatives.
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P1433
P1476
P2093
P2860
P304
P31
P356
P407
P433
P478
P50
P577
P698
P932
P356
P1433
P1476
Comparison of some dispersion- ...... ons of cyclohexane derivatives
@en
P2093
P2860
P304
P31
P356
P407
P433
P478
P50
P577
P698
P932