Reference MP2/CBS and CCSD(T) quantum-chemical calculations on stacked adenine dimers. Comparison with DFT-D, MP2.5, SCS(MI)-MP2, M06-2X, CBS(SCS-D) and force field descriptions.
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High-resolution reversible folding of hyperstable RNA tetraloops using molecular dynamics simulationsStacking in RNA: NMR of Four Tetramers Benchmark Molecular DynamicsDevelopment of polarizable models for molecular mechanical calculations. 4. van der Waals parametrization.Failure processes in embedded monolayer graphene under axial compression.On the Binding Strength Sequence for Nucleic Acid Bases and C(60) with Density Functional and Dispersion-corrected Density Functional Theories: Whether C(60) could protect nucleic acid bases from radiation-induced damage?Substituent Effects in π-Stacking of Histidine on Functionalized-SWNT and GrapheneDispersion corrected DFT approaches for anharmonic vibrational frequency calculations: nucleobases and their dimers.An Efficient Method to Evaluate Intermolecular Interaction Energies in Large Systems Using Overlapping Multicenter ONIOM and the Fragment Molecular Orbital Method.Interaction Mechanism of Doxorubicin and SWCNT: Protonation and Diameter Effects on the Drug Loading and Releasing.Optimization of an AMBER force field for the artificial nucleic acid, LNA, and benchmarking with NMR of L(CAAU).B-DNA characteristics are preserved in double stranded d(A)3·d(T)3 and d(G)3·d(C)3 mini-helixes: conclusions from DFT/M06-2X study.QM/MM studies of hairpin ribozyme self-cleavage suggest the feasibility of multiple competing reaction mechanisms.A DFT study of 2-aminopurine-containing dinucleotides: prediction of stacked conformations with B-DNA structure.DNA-protein π-interactions in nature: abundance, structure, composition and strength of contacts between aromatic amino acids and DNA nucleobases or deoxyribose sugar.Hybrid simulation approach incorporating microscopic interaction along with rigid body degrees of freedom for stacking between base pairs.Higher order structural effects stabilizing the reverse Watson-Crick Guanine-Cytosine base pair in functional RNAs.Influence of Magnetic Microparticles Isolation on Adenine Homonucleotides Structure.Inter- and intramolecular dispersion interactions.XYG3 and XYGJ-OS performances for noncovalent binding energies relevant to biomolecular structures.Electronic excitation and structural relaxation of the adenine dinucleotide in gas phase and solution.Study of ligand effects in aurophilic interactions using local correlation methods.The intermolecular dimer potential for guanine.Modelling excited states of weakly bound complexes with density functional theory.RNA force field with accuracy comparable to state-of-the-art protein force fields.Validation of density functionals for pancake-bonded π-dimers; dispersion is not enough.Open-shell pair interaction energy decomposition analysis (PIEDA): formulation and application to the hydrogen abstraction in tripeptides.Molecular recognition of thiaclopride by Aplysia californica AChBP: new insights from a computational investigation.The charge-transfer states in a stacked nucleobase dimer complex: A benchmark studyOn the origin of the substantial stabilisation of the electron-donor 1,3-dithiole-2-thione-4-carboxyclic acid⋯I2 and DABCO⋯I2 complexes
P2860
Q27014673-2F6E5721-6E68-4B12-BDB4-7B7BE7E7F085Q29299984-04548AB0-DE44-4BA2-B329-5EA2EAE1859FQ30417026-5BCCAF18-9F74-461A-9499-3806AE598B6CQ33741755-1545BA4A-2E52-4416-A338-CB294EF7F942Q35005751-994F7A5C-8898-4673-87E1-771DFB6C3452Q35530091-91CE04D5-A7F3-40CA-8612-2D2DAC06B8F1Q36181582-30968B30-E3BA-4F2F-8076-18096CC91A1DQ36290645-4D4A9D81-286D-4BF6-AC3E-0361F0D579EDQ36617584-C7746E7A-0CE0-416D-A70C-DB8BFB26B1B2Q37567520-857EC394-757E-43AD-8327-D1DDAC07D5B4Q38312350-9BF949D7-2526-4E7B-AF68-05B474E09620Q39354341-2818BB9C-9C51-4FF9-B8A4-80D57F30DC2EQ39760937-DE715C51-169C-4BA1-8B6D-664DA29F16F4Q40164438-B7C48DE8-B24F-495F-83FE-B82ACE988F6CQ40282451-22CC4B02-BC92-47F4-96E6-7B7B6B8813A3Q41892822-4FC97772-41A2-41DF-B4FB-98816CA6FD4AQ42044584-8F1032B2-6FE0-4D65-87C8-B368B803EDACQ43957483-A4962128-E668-4554-A1B8-2B5FF0E68B2DQ45247735-957639E4-90DF-40B4-89D7-231064FF21B5Q45372324-F39F09BC-EAE0-410A-AB6B-1C427D9C9D53Q45764837-F48C9AAA-832C-4FB1-8E1D-49477F75415EQ48051076-59A1D004-8121-461C-8C5B-83B66D5031F7Q48888006-1E90285A-5BC5-419F-9F8F-1AF83D72254AQ49596794-2BBCA348-1E58-4437-B868-325358A2B4C9Q50227362-B2CDF234-8BEB-477A-95CA-ED8C4AABEEE1Q50483414-DD59B84F-3B4C-4B56-ABB8-2314E8FF7B62Q52838984-2EFC95E9-3C9D-48A0-8EEF-EC0DB1A1AE9AQ57402046-536F02AC-09D4-45BF-BE70-ECBCE2E34B14Q58444964-B63D7E36-7722-46E0-A6AA-F1A7D02F9A6C
P2860
Reference MP2/CBS and CCSD(T) quantum-chemical calculations on stacked adenine dimers. Comparison with DFT-D, MP2.5, SCS(MI)-MP2, M06-2X, CBS(SCS-D) and force field descriptions.
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name
Reference MP2/CBS and CCSD(T) ...... and force field descriptions.
@en
Reference MP2/CBS and CCSD(T) ...... and force field descriptions.
@nl
type
label
Reference MP2/CBS and CCSD(T) ...... and force field descriptions.
@en
Reference MP2/CBS and CCSD(T) ...... and force field descriptions.
@nl
prefLabel
Reference MP2/CBS and CCSD(T) ...... and force field descriptions.
@en
Reference MP2/CBS and CCSD(T) ...... and force field descriptions.
@nl
P50
P356
P1476
Reference MP2/CBS and CCSD(T) ...... and force field descriptions.
@en
P2093
Claudio A Morgado
Petr Jurecka
P2860
P304
P356
10.1039/B924461A
P407
P577
2010-02-12T00:00:00Z