Intermolecular CH···O/N H-bonds in the biologically important pairs of natural nucleobases: a thorough quantum-chemical study.
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A Study of the Solvation Structure of L-Leucine in Alcohol-Water Binary Solvents through Molecular Dynamics Simulations and FTIR and NMR Spectroscopy.Molecular docking and dynamics simulations on the interaction of cationic porphyrin-anthraquinone hybrids with DNA G-quadruplexes.A computational study of dsDNA pairs and vibrational resonance in separating water.Estimating the energy of intramolecular hydrogen bonds from (1)H NMR and QTAIM calculations.Tautomeric transition between wobble A·C DNA base mispair and Watson-Crick-like A·C* mismatch: microstructural mechanism and biological significance.How many tautomerization pathways connect Watson-Crick-like G*·T DNA base mispair and wobble mismatches?Theoretical insight into the structural mechanism for the binding of vinblastine with tubulin.Genetic algorithms coupled with quantum mechanics for refinement of force fields for RNA simulation: a case study of glycosidic torsions in the canonical ribonucleosides.Protonation and deprotonation enthalpies of alloxan and implications for the structure and energy of its complexes with water: a computational study.Configuration of wobble base pairs having pyrimidines as anticodon wobble bases: significance for codon degeneracy.Computational properties of η6-toluene and η6-trifluorotoluene half-sandwich Ru(II) anticancer complexes.Exploring the nature of the H-bonds between the human class II MHC protein, HLA-DR1 (DRB*0101) and the influenza virus hemagglutinin peptide, HA306-318, using the quantum theory of atoms in molecules.Why the tautomerization of the G·C Watson-Crick base pair via the DPT does not cause point mutations during DNA replication? QM and QTAIM comprehensive analysis.Role of 6-Mercaptopurine in the potential therapeutic targets DNA base pairs and G-quadruplex DNA: insights from quantum chemical and molecular dynamics simulations.Theoretical study of enzymatically catalyzed tautomerization of carbon acids in aqueous solution: quantum calculations and steered molecular dynamics simulations.The significant role of the intermolecular CH⋯O/N hydrogen bonds in governing the biologically important pairs of the DNA and RNA modified bases: a comprehensive theoretical investigation.The nature of the transition mismatches with Watson-Crick architecture: the G*·T or G·T* DNA base mispair or both? A QM/QTAIM perspective for the biological problem.The physicochemical essence of the purine·pyrimidine transition mismatches with Watson-Crick geometry in DNA: A·C* versa A*·C. A QM and QTAIM atomistic understanding.Surprising Conformers of the Biologically Important A·T DNA Base Pairs: QM/QTAIM Proofs.Molecular dynamic simulation and DFT study on the Drug-DNA interaction; Crocetin as an anti-cancer and DNA nanostructure model.Atomistic nature of the DPT tautomerisation of the biologically important C·C* DNA base mispair containing amino and imino tautomers of cytosine: a QM and QTAIM approach.Novel pathway for mutagenic tautomerization of classical А∙Т DNA base pairs via sequential proton transfer through quasi-orthogonal transition states: A QM/QTAIM investigation.Structural significance of modified nucleoside 5-taurinomethyl-2-thiouridine, τm5s2U, found at ‘wobble’ position in anticodon loop of human mitochondrial tRNALys
P2860
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P2860
Intermolecular CH···O/N H-bonds in the biologically important pairs of natural nucleobases: a thorough quantum-chemical study.
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name
Intermolecular CH···O/N H-bond ...... orough quantum-chemical study.
@en
Intermolecular CH···O/N H-bond ...... orough quantum-chemical study.
@nl
type
label
Intermolecular CH···O/N H-bond ...... orough quantum-chemical study.
@en
Intermolecular CH···O/N H-bond ...... orough quantum-chemical study.
@nl
prefLabel
Intermolecular CH···O/N H-bond ...... orough quantum-chemical study.
@en
Intermolecular CH···O/N H-bond ...... orough quantum-chemical study.
@nl
P2860
P1476
Intermolecular CH···O/N H-bond ...... horough quantum-chemical study
@en
P2093
Yevgen P Yurenko
P2860
P304
P356
10.1080/07391102.2013.799439
P577
2013-06-03T00:00:00Z