Toward true DNA base-stacking energies: MP2, CCSD(T), and complete basis set calculations.
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Influence of the pi-pi interaction on the hydrogen bonding capacity of stacked DNA/RNA bases.Accurate energies of hydrogen bonded nucleic acid base pairs and triplets in tRNA tertiary interactions.Unusual Target Site Disruption by the Rare-Cutting HNH Restriction Endonuclease PacIA dynamic structural model of expanded RNA CAG repeats: a refined X-ray structure and computational investigations using molecular dynamics and umbrella sampling simulations.Quantum chemical studies of nucleic acids: can we construct a bridge to the RNA structural biology and bioinformatics communities?Mg2+ binding and archaeosine modification stabilize the G15 C48 Levitt base pair in tRNAsA binding mechanism in protein-nucleotide interactions: implication for U1A RNA bindingHomodimers of cytosine and 1-methylcytosine. A DFT study of geometry, relative stability and H-NMR shifts in gas-phase and selected solvents.Extensions and applications of the A24 data set of accurate interaction energies.DNA basepair step deformability inferred from molecular dynamics simulationsThe intrinsic conformational features of amino acids from a protein coil library and their applications in force field development.Sequence-Specific Recognition of DNA by Proteins: Binding Motifs Discovered Using a Novel Statistical/Computational Analysis.Pi-pi stacking tackled with density functional theoryRNA challenges for computational chemists.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 expanded genetic alphabet.The binding orientation of a norindenoisoquinoline in the topoisomerase I-DNA cleavage complex is primarily governed by pi-pi stacking interactions.Theoretical Evidence for the Stronger Ability of Thymine to Disperse SWCNT than Cytosine and Adenine: self-stacking of DNA bases vs their cross-stacking with SWCNT.Computational approaches to predicting the impact of novel bases on RNA structure and stability.The base sequence dependent flexibility of linear single-stranded oligoribonucleotides correlates with the reactivity of the phosphodiester bond.The thermochemistry of london dispersion-driven transition metal reactions: getting the 'right answer for the right reason'.S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures.A DFT study of 2-aminopurine-containing dinucleotides: prediction of stacked conformations with B-DNA structure.Insight into the structural role of carotenoids in the photosystem I: a quantum chemical analysis.Hybrid simulation approach incorporating microscopic interaction along with rigid body degrees of freedom for stacking between base pairs.Reparameterization of RNA chi Torsion Parameters for the AMBER Force Field and Comparison to NMR Spectra for Cytidine and Uridine.Length-independent transport rates in biomolecules by quantum mechanical unfurling.Accurate benchmark calculations on the gas-phase basicities of small molecules.Higher order structural effects stabilizing the reverse Watson-Crick Guanine-Cytosine base pair in functional RNAs.Benchmarking AMBER force fields for RNA: comparisons to NMR spectra for single-stranded r(GACC) are improved by revised χ torsions.Contribution of the intrinsic mechanical energy of the phosphodiester linkage to the relative stability of the A, BI, and BII forms of duplex DNA.Polarizable empirical force field for nitrogen-containing heteroaromatic compounds based on the classical Drude oscillator.Theoretical study on the complexes of benzene with isoelectronic nitrogen-containing heterocyclesFurther analysis and comparative study of intermolecular interactions using dimers from the S22 database.Guanine base stacking in G-quadruplex nucleic acids.Impact of geometry optimization on base-base stacking interaction energies in the canonical A- and B-forms of DNA.Exact exchange and Wilson-Levy correlation: a pragmatic device for studying complex weakly-bonded systems.CCSD(T) level interaction energy for halogen bond between pyridine and substituted iodobenzenes: origin and additivity of substituent effects.H-Bonded complexes of adenine with Rebek imide receptors are stabilised by cation-pi interactions and destabilised by stacking with perfluoroaromatics.DNA-inspired hierarchical polymer design: electrostatics and hydrogen bonding in concert.
P2860
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P2860
Toward true DNA base-stacking energies: MP2, CCSD(T), and complete basis set calculations.
description
2002 nî lūn-bûn
@nan
2002年の論文
@ja
2002年学术文章
@wuu
2002年学术文章
@zh
2002年学术文章
@zh-cn
2002年学术文章
@zh-hans
2002年学术文章
@zh-my
2002年学术文章
@zh-sg
2002年學術文章
@yue
2002年學術文章
@zh-hant
name
Toward true DNA base-stacking ...... mplete basis set calculations.
@en
Toward true DNA base-stacking ...... mplete basis set calculations.
@nl
type
label
Toward true DNA base-stacking ...... mplete basis set calculations.
@en
Toward true DNA base-stacking ...... mplete basis set calculations.
@nl
prefLabel
Toward true DNA base-stacking ...... mplete basis set calculations.
@en
Toward true DNA base-stacking ...... mplete basis set calculations.
@nl
P356
P1476
Toward true DNA base-stacking ...... mplete basis set calculations.
@en
P304
11802-11808
P356
10.1021/JA026759N
P407
P577
2002-10-01T00:00:00Z