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Structure, Energetics, and Dynamics of the Nucleic Acid Base Pairs: NonempiricalAb InitioCalculations
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Comparative binding energetics of Mg2+, Ca2+, Zn2+, and Cd2+ to biologically relevant ligands: Combined ab initio SCF supermolecule and molecular mechanics investigation
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Suitability of density functional methods for calculation of electrostatic properties
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Performance of empirical potentials (AMBER, CFF95, CVFF, CHARMM, OPLS, POLTEV), semiempirical quantum chemical methods (AM1, MNDO/M, PM3), andab initio Hartree-Fock method for interaction of DNA bases: Comparison with nonempirical beyond Hartree-Fock results
inferredcites →https://doi.org/10.1002/(sici)1097-0282(1997)44:1<45::aid-bip4>3.0.co;2-#openalex-snapshot
Crystal structures of A‐DNA duplexes
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Derivation of nearest-neighbor properties from data on nucleic acid oligomers. I. Simple sets of independent sequences and the influence of absent nearest neighbors
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NMR-Based Structural Studies of Damaged DNAs
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Density-functional method for very large systems with LCAO basis sets
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Ab initio study of the structure of isocytosine-cytosine standard Watson-Crick base pairs in the gas phase and in water
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Encyclopedia of Computational Chemistry
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Single‐Crystal X‐Ray Diffraction Studies of Oligonucleotides and Oligonucleotide–Drug Complexes
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Self‐Complementarity of 7,9‐Dimethylguanine: A Base Pair Containing Three Hydrogen Bonds
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Experimental studies of molecular interactions between nitrogen bases of nucleic acids
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The influence of Li + , Na + , Mg 2+ , Ca 2+ , and Zn 2+ ions on the hydrogen bonds of the Watson–Crick base pairs
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CHARMM : A program for macromolecular energy, minimization, and dynamics calculations
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Characteristics of the Watson‐Crick type hydrogen‐bonded DNA base pairs: An ab initio molecular orbital study
inferredcites →https://doi.org/10.1002/jcc.540160704openalex-snapshot
Mono‐ and poly‐ligated complexes of Zn2+: An ab initio analysis of the metal–ligand interaction energy
inferredcites →https://doi.org/10.1002/jcc.540161102openalex-snapshot
Density functional theory and molecular clusters
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An ab initio molecular orbital study on the stacking interaction between nucleic acid bases: Dependence on the sequence and relation to the conformation
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The tautomers of uracil: A local correlation treatment
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Density functional studies on hydrogen‐bonded complexes
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Sequence-dependent DNA Structure
inferredcites →https://doi.org/10.1006/jmbi.1994.0120openalex-snapshot
B-DNA Twisting Correlates with Base-pair Morphology
inferredcites →https://doi.org/10.1006/jmbi.1995.0644openalex-snapshot
Solution Structure of a DNA Quadruplex Containing the Fragile X Syndrome Triplet Repeat
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Structure and Conversion Kinetics of a Bi-stable DNA i-motif: Broken Symmetry in the [d(5mCCTCC)]4 Tetramer
inferredcites →https://doi.org/10.1006/jmbi.1996.0878openalex-snapshot
X-ray and solution studies of DNA oligomers and implications for the structural basis of A-tract-dependent curvature 1 1Edited by T. Richmond
inferredcites →https://doi.org/10.1006/jmbi.1997.1292openalex-snapshot
The crystal structure of a parallel-stranded guanine tetraplex at 0.95Å resolution
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inferredcites →https://doi.org/10.1006/jmbi.1998.1962openalex-snapshot
Molecular dynamics simulations of an oligonucleotide duplex with adenine tracts phased by a full helix turn 1 1Edited by B. Honig
inferredcites →https://doi.org/10.1006/jmbi.1998.1994openalex-snapshot
Two distinct modes of protein-induced bending in DNA 1 1Edited by J. Karn
inferredcites →https://doi.org/10.1006/jmbi.1998.2080openalex-snapshot
A thymine-like base analogue forms wobble pairs with adenine in a Z-DNA duplex
inferredcites →https://doi.org/10.1006/jmbi.1998.2334openalex-snapshot
The Folding of Centromeric DNA Strands into Intercalated Structures: A Physicochemical and Computational Study
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Triple-Helical Nucleic Acids
inferredcites →https://doi.org/10.1007/bf00573863openalex-snapshot
Additivity of atomic static polarizabilities and dispersion coefficients
inferredcites →https://doi.org/10.1007/s002140050034openalex-snapshot
Counterpoise-corrected potential energy surfaces of simple H-bonded systems
inferredcites →https://doi.org/10.1007/s002140050210openalex-snapshot
Solvent effects on tautomerism equilibria in heterocycles
inferredcites →https://doi.org/10.1007/s002140050337openalex-snapshot
Recent advances in molecular dynamics simulation towards the realistic representation of biomolecules in solution
inferredcites →https://doi.org/10.1007/s007750050076openalex-snapshot
Metal-stabilized rare tautomers of nucleobases
inferredcites →https://doi.org/10.1016/0005-2787(73)90116-0openalex-snapshot
Nucleoside conformations
inferredcites →https://doi.org/10.1016/0009-2614(69)80118-1openalex-snapshot
Non-empirical molecular orbital calculations on the protonation of carbon monoxide
inferredcites →https://doi.org/10.1016/0009-2614(76)80629-xopenalex-snapshot
Far infrared investigation of aniline and 4-fluoroaniline in the vapour phase. Inversion and torsion of the amino group
inferredcites →https://doi.org/10.1016/0009-2614(77)87033-4openalex-snapshot
The far-infrared vapour phase spectra of aniline-ND2 and aniline-NHD
inferredcites →https://doi.org/10.1016/0009-2614(89)85054-7openalex-snapshot
Accurate calculations of the relative energies of the tautomers of cytosine and guanine
inferredcites →https://doi.org/10.1016/0009-2614(89)85179-6openalex-snapshot
Electrical properties of nucleic acid bases
inferredcites →https://doi.org/10.1016/0009-2614(91)85081-7openalex-snapshot
An ab initio study of the stationary structures of the major gas-phase tautomer of adenine
inferredcites →https://doi.org/10.1016/0009-2614(92)85821-qopenalex-snapshot
Perturbation analysis of the supermolecule interaction energy and the basis set superposition error
inferredcites →https://doi.org/10.1016/0009-2614(94)01027-7openalex-snapshot
Can (semi)local density functional theory account for the London dispersion forces?
inferredcites →https://doi.org/10.1016/0009-2614(94)01402-hopenalex-snapshot
A density-functional study of van der Waals forces: rare gas diatomics
inferredcites →https://doi.org/10.1016/0009-2614(95)00845-uopenalex-snapshot
Accurate crystal molecular dynamics simulations using particle-mesh-Ewald: RNA dinucleotides — ApU and GpC
inferredcites →https://doi.org/10.1016/0009-2614(96)00537-4openalex-snapshot
Ability of empirical potentials (AMBER, CHARMM, CVFF, OPLS, Poltev) and semi-empirical quantum chemical methods (AM1, MNDO/M, PM3) to describe H-bonding in DNA base pairs; comparison with ab initio results
inferredcites →https://doi.org/10.1016/0009-2614(96)00954-2openalex-snapshot
Thermodynamic characteristics for the formation of H-bonded DNA base pairs
inferredcites →https://doi.org/10.1016/0022-2836(75)90222-3openalex-snapshot
X-ray fiber diffraction and model-building study of polyguanylic acid and polyinosinic acid
inferredcites →https://doi.org/10.1016/0022-2836(86)90036-7openalex-snapshot
Principles of sequence-dependent flexure of DNA
inferredcites →https://doi.org/10.1016/0022-2836(91)80172-qopenalex-snapshot
Different intrastrand and interstrand contributions to stacking account for roll variations at the alternating purine-pyrimidine sequences in A-DNA and A-RNA
inferredcites →https://doi.org/10.1016/0022-2836(91)90620-lopenalex-snapshot
Analysis of local helix geometry in three B-DNA decamers and eight dodecamers
inferredcites →https://doi.org/10.1016/0022-2836(92)90397-3openalex-snapshot
DNA curvature does not require bifurcated hydrogen bonds or pyrimidine methyl groups
inferredcites →https://doi.org/10.1016/0022-2860(89)80045-6openalex-snapshot
Quantum-mechanical studies of the structures of cytosine dimers and guanine—cytosine pairs
inferredcites →https://doi.org/10.1016/0022-2860(95)09067-3openalex-snapshot
Quantum chemical study of structure and stability of all 14 isomers of isocytosine
inferredcites →https://doi.org/10.1016/0141-8130(94)90003-5openalex-snapshot
Close mutual contacts of the amino groups in DNA
inferredcites →https://doi.org/10.1016/0166-1280(85)80058-0openalex-snapshot
The use of a moment-optimized DZP basis set for describing the interaction in the water dimer
inferredcites →https://doi.org/10.1016/0166-1280(86)80030-6openalex-snapshot
Stacking interactions: Ab initio SCF and MP2 study on (H2O)2, (H2S)2, (HCN)2, (CH2O)2 and (C2H4)2
inferredcites →https://doi.org/10.1016/0166-1280(88)80141-6openalex-snapshot
Ab initio molecular orbital study on the pairing and stacking interactions between nucleic acid bases in relation to the biological activities
inferredcites →https://doi.org/10.1016/0166-1280(94)03887-qopenalex-snapshot
Tautomerism in uracil, cytosine and guanine: a comparison of electron correlation predicted by ab initio and density functional theory methods
inferredcites →https://doi.org/10.1016/0166-1280(94)80005-7openalex-snapshot
Sequence dependent intrinsic deformability of the DNA base amino groups. An ab initio quantum chemical analysis
inferredcites →https://doi.org/10.1016/0166-1280(96)04571-xopenalex-snapshot
Polarizabilities of purine, allopurinol, hypoxanthine, xanthine and alloxanthine
inferredcites →https://doi.org/10.1016/0301-0104(95)00413-0openalex-snapshot
Molecular and electrostatic properties of the N-methylated nucleic acid bases by density functional theory
inferredcites →https://doi.org/10.1016/0301-0104(96)00184-xopenalex-snapshot
Ab initio MP2 and DFT calculations of geometry and solution tautomerism of purine and some purine derivatives
inferredcites →https://doi.org/10.1016/s0006-3495(92)81649-1openalex-snapshot
The nucleic acid database. A comprehensive relational database of three-dimensional structures of nucleic acids
inferredcites →https://doi.org/10.1016/s0006-3495(97)78049-4openalex-snapshot
Base-base and deoxyribose-base stacking interactions in B-DNA and Z-DNA: a quantum-chemical study
inferredcites →https://doi.org/10.1016/s0006-3495(97)78263-8openalex-snapshot
A 5-nanosecond molecular dynamics trajectory for B-DNA: analysis of structure, motions, and solvation
inferredcites →https://doi.org/10.1016/s0006-3495(98)77501-0openalex-snapshot
Structural Equilibrium of DNA Represented with Different Force Fields
inferredcites →https://doi.org/10.1016/s0006-3495(98)77585-xopenalex-snapshot
NMR Structure Refinement and Dynamics of the K+-[d(G3T4G3)]2 Quadruplex via Particle Mesh Ewald Molecular Dynamics Simulations
inferredcites →https://doi.org/10.1016/s0009-2614(89)87395-6openalex-snapshot
A fifth-order perturbation comparison of electron correlation theories
inferredcites →https://doi.org/10.1016/s0009-2614(97)00118-8openalex-snapshot
MP2 and CCSD(T) study on hydrogen bonding, aromatic stacking and nonaromatic stacking
inferredcites →https://doi.org/10.1016/s0009-2614(97)01157-3openalex-snapshot
Ab initio study of intramolecular proton transfer reactions in cytosine
inferredcites →https://doi.org/10.1016/s0009-2614(98)00238-3openalex-snapshot
Significant structural deformation of nucleic acid bases in stacked base pairs: an ab initio study beyond Hartree–Fock
inferredcites →https://doi.org/10.1016/s0009-2614(98)00458-8openalex-snapshot
The role of solvent on the base stacking properties of the stacked cytosine dimer
inferredcites →https://doi.org/10.1016/s0009-2614(99)00217-1openalex-snapshot
The fluoroform⋯ethylene oxide complex exhibits a C–H⋯O anti-hydrogen bond
inferredcites →https://doi.org/10.1016/s0021-9258(18)83131-3openalex-snapshot
The molecular structure of the left-handed Z-DNA double helix at 1.0-Å atomic resolution
inferredcites →https://doi.org/10.1016/s0022-2836(64)80171-6openalex-snapshot
Transitions of DNA homopolymers
inferredcites →https://doi.org/10.1016/s0022-2860(97)00144-0openalex-snapshot
High-level electron correlation calculations on some tautomers of cytosine
inferredcites →https://doi.org/10.1016/s0022-2860(98)00603-6openalex-snapshot
Intramolecular flexibility of DNA bases in adenine–thymine and guanine–cytosine Watson–Crick base pairs
inferredcites →https://doi.org/10.1016/s0022-5193(88)80032-8openalex-snapshot
An ab initio molecular orbital study on the sequence-dependency of DNA conformation: An evaluation of intra- and inter-strand stacking interaction energy
inferredcites →https://doi.org/10.1016/s0065-2725(08)60131-2openalex-snapshot
Taulomerism and Electronic Structure of Biological Pyrimidines
inferredcites →https://doi.org/10.1016/s0166-1280(96)04687-8openalex-snapshot
MP2 and CCSD(T) calculations on H-bonded and stacked formamide…formamide and formamidine…formamidine dimers
inferredcites →https://doi.org/10.1016/s0301-0104(98)00121-9openalex-snapshot
Hartree–Fock limit properties of the water dimer in absence of BSSE
inferredcites →https://doi.org/10.1016/s0959-440x(98)80044-4openalex-snapshot
Simulations of the molecular dynamics of nucleic acids
inferredcites →https://doi.org/10.1016/s0969-2126(96)00099-8openalex-snapshot
The structure of an RNA dodecamer shows how tandem U–U base pairs increase the range of stable RNA structures and the diversity of recognition sites
inferredcites →https://doi.org/10.1021/bi00050a006openalex-snapshot
Structure and stability of a model pyrimidine-purine-purine DNA triple helix with a GC.cntdot.T mismatch by simulation
inferredcites →https://doi.org/10.1021/bi00084a040openalex-snapshot
Strand orientation in the DNA quadruplex formed from the Oxytricha telomere repeat oligonucleotide d(G4T4G4) in solution
inferredcites →https://doi.org/10.1021/bi00150a002openalex-snapshot
Guanine residues in d(T2AG3) and d(T2G4) form parallel-stranded potassium cation stabilized G-quadruplexes with anti glycosidic torsion angles in solution
inferredcites →https://doi.org/10.1021/bi00250a005openalex-snapshot
Crystal structure of a four-stranded intercalated DNA: d(C4)
inferredcites →https://doi.org/10.1021/bi973073copenalex-snapshot
The B-DNA Dodecamer at High Resolution Reveals a Spine of Water on Sodium,
inferredcites →https://doi.org/10.1021/cr00031a001openalex-snapshot
Origins of Structure and Energetics of van der Waals Clusters from ab Initio Calculations
inferredcites →https://doi.org/10.1021/cr00031a002openalex-snapshot
Structure and Properties of Benzene-Containing Molecular Clusters: Nonempirical ab Initio Calculations and Experiments
inferredcites →https://doi.org/10.1021/cr00031a007openalex-snapshot
State of the Art in Counterpoise Theory
inferredcites →https://doi.org/10.1021/cr00088a004openalex-snapshot
Intermolecular interactions between medium-sized systems. Nonempirical and empirical calculations of interaction energies. Successes and failures
inferredcites →https://doi.org/10.1021/ic961167popenalex-snapshot
Metal-Stabilized Rare Tautomers of Nucleobases. 6. Imino Tautomer of Adenine in a Mixed-Nucleobase Complex of Mercury(II)
inferredcites →https://doi.org/10.1021/j100003a032openalex-snapshot
Ab Initio Molecular Orbital Calculations of DNA Radical Ions. 5. Scaling of Calculated Electron Affinities and Ionization Potentials to Experimental Values
inferredcites →https://doi.org/10.1021/j100016a067openalex-snapshot
Structure and Properties of Neat Liquids Using Nonadditive Molecular Dynamics: Water, Methanol, and N-Methylacetamide
inferredcites →https://doi.org/10.1021/j100063a019openalex-snapshot
Nonplanar geometries of DNA bases. Ab initio second-order Moeller-Plesset study
inferredcites →https://doi.org/10.1021/j100073a014openalex-snapshot
A Density Functional Study of Tautomerism of Uracil and Cytosine
inferredcites →https://doi.org/10.1021/j100144a037openalex-snapshot
Electron attachment to uracil: theoretical ab initio study
inferredcites →https://doi.org/10.1021/j100153a067openalex-snapshot
Ab initio molecular orbital calculations on DNA radical ions. 4. Effect of hydration on electron affinities and ionization potentials of base pairs
inferredcites →https://doi.org/10.1021/j100181a028openalex-snapshot
Ab initio molecular orbital calculations of DNA bases and their radical ions in various protonation states: evidence for proton transfer in GC base pair radical anions
inferredcites →https://doi.org/10.1021/j100183a029openalex-snapshot
Tautomerism of uracil: the final chapter? Fourth-order electron correlation contributions to the relative energies of tautomers
inferredcites →https://doi.org/10.1021/j100203a039openalex-snapshot
Ab initio molecular orbital calculations on DNA base pair radical ions: effect of base pairing on proton-transfer energies, electron affinities, and ionization potentials
inferredcites →https://doi.org/10.1021/j100225a040openalex-snapshot
Molecular orbital study of the protonation of DNA bases
inferredcites →https://doi.org/10.1021/j100475a014openalex-snapshot
Calculations of chemical processes in solutions
inferredcites →https://doi.org/10.1021/ja00008a002openalex-snapshot
OPLS potential functions for nucleotide bases. Relative association constants of hydrogen-bonded base pairs in chloroform
inferredcites →https://doi.org/10.1021/ja00014a068openalex-snapshot
Nitrogen-15-labeled oligodeoxynucleotides. 3. Protonation of the adenine N1 in the A.cntdot.C and A.cntdot.G mispairs of the duplexes {d[CG(15N1)AGAATTCCCG]}2 and {d[CGGGAATTC(15N1)ACG]}2
inferredcites →https://doi.org/10.1021/ja00083a034openalex-snapshot
Proton Transfer in the Adenine-Thymine Base Pair
inferredcites →https://doi.org/10.1021/ja00085a033openalex-snapshot
Theoretical Investigation of the Hydrogen Bond Strengths in Guanine-Cytosine and Adenine-Thymine Base Pairs
inferredcites →https://doi.org/10.1021/ja00087a041openalex-snapshot
Potential Energy Surface of the Benzene Dimer: Ab Initio Theoretical Study
inferredcites →https://doi.org/10.1021/ja00087a049openalex-snapshot
A Comprehensive Energy Component Analysis of the Interaction of Hard and Soft Dications with Biological Ligands
inferredcites →https://doi.org/10.1021/ja00090a057openalex-snapshot
Aromatic Stacking Interactions in Aqueous Solution: Evidence That neither Classical Hydrophobic Effects nor Dispersion Forces Are Important
inferredcites →https://doi.org/10.1021/ja00107a023openalex-snapshot
H-Bonded and Stacked DNA Base Pairs: Cytosine Dimer. An Ab Initio Second-Order Moeller-Plesset Study
inferredcites →https://doi.org/10.1021/ja00108a036openalex-snapshot
Defining the Domain of Density Functionals: Charge-Transfer Complexes
inferredcites →https://doi.org/10.1021/ja00119a045openalex-snapshot
Molecular Dynamics Simulations on Solvated Biomolecular Systems: The Particle Mesh Ewald Method Leads to Stable Trajectories of DNA, RNA, and Proteins
inferredcites →https://doi.org/10.1021/ja00122a034openalex-snapshot
Toward the Accurate Modeling of DNA: The Importance of Long-Range Electrostatics
inferredcites →https://doi.org/10.1021/ja00124a002openalex-snapshot
A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules
inferredcites →https://doi.org/10.1021/ja00153a017openalex-snapshot
An all-atom empirical energy function for the simulation of nucleic acids
inferredcites →https://doi.org/10.1021/ja00190a047openalex-snapshot
Triple helix formation by oligonucleotides on DNA extended to the physiological pH range
inferredcites →https://doi.org/10.1021/ja00239a003openalex-snapshot
Nonempirical calculations on all the 29 possible DNA base pairs
inferredcites →https://doi.org/10.1021/ja00281a027openalex-snapshot
Metal-stabilized rare tautomers of nucleobases. 1. Iminooxo form of cytosine: formation through metal migration and estimation of the geometry of the free tautomer
inferredcites →https://doi.org/10.1021/ja00311a007openalex-snapshot
Cation binding effect on hydrogen bonding
inferredcites →https://doi.org/10.1021/ja951983gopenalex-snapshot
Spontaneous DNA Mutations Induced by Proton Transfer in the Guanine·Cytosine Base Pairs: An Energetic Perspective
inferredcites →https://doi.org/10.1021/ja953370+openalex-snapshot
On the Enhanced Stability of the Guanine−Cytosine Base-Pair Radical Cation
inferredcites →https://doi.org/10.1021/ja954293lopenalex-snapshot
Tautomerism and Protonation of Guanine and Cytosine. Implications in the Formation of Hydrogen-Bonded Complexes
inferredcites →https://doi.org/10.1021/ja9609821openalex-snapshot
Theoretical Studies of GG-Specific Photocleavage of DNA via Electron Transfer: Significant Lowering of Ionization Potential and 5‘-Localization of HOMO of Stacked GG Bases in B-Form DNA
inferredcites →https://doi.org/10.1021/ja9612209openalex-snapshot
Nonempirical Calculations of a Hydrated RNA Duplex
inferredcites →https://doi.org/10.1021/ja963641wopenalex-snapshot
Molecular Dynamics Simulations Highlight the Structural Differences among DNA:DNA, RNA:RNA, and DNA:RNA Hybrid Duplexes
inferredcites →https://doi.org/10.1021/ja970601zopenalex-snapshot
Molecular Dynamics Simulations of the d(T·A·T) Triple Helix
inferredcites →https://doi.org/10.1021/ja972017wopenalex-snapshot
Intramolecular Proton Transfer in Mono- and Dihydrated Tautomers of Guanine: An ab Initio Post Hartree−Fock Study
inferredcites →https://doi.org/10.1021/ja972331qopenalex-snapshot
Effect of Guanine Stacking on the Oxidation of 8-Oxoguanine in B-DNA
inferredcites →https://doi.org/10.1021/ja973534hopenalex-snapshot
Activation Energies for Dissociation of Double Strand Oligonucleotide Anions: Evidence for Watson−Crick Base Pairing in Vacuo
inferredcites →https://doi.org/10.1021/ja9743497openalex-snapshot
Molecular Dynamics of Hemiprotonated Intercalated Four-Stranded i-DNA: Stable Trajectories on a Nanosecond Scale
inferredcites →https://doi.org/10.1021/ja9804417openalex-snapshot
Single versus Double Proton-Transfer Reactions in Watson−Crick Base Pair Radical Cations. A Theoretical Study
inferredcites →https://doi.org/10.1021/ja980801qopenalex-snapshot
Highly Selective DNA Alkylation at the 5‘ Side G of a 5‘GG3‘ Sequence by an Aglycon Model of Pluramycin Antibiotics through Preferential Intercalation into the GG Step
inferredcites →https://doi.org/10.1021/ja981121qopenalex-snapshot
Molecular Dynamics Simulations in Aqueous Solution of Triple Helices Containing d(G·C·C) Trios
inferredcites →https://doi.org/10.1021/ja981888iopenalex-snapshot
Mapping of the Hot Spots for DNA Damage by One-Electron Oxidation: Efficacy of GG Doublets and GGG Triplets as a Trap in Long-Range Hole Migration
inferredcites →https://doi.org/10.1021/ja984449sopenalex-snapshot
Nanosecond Molecular Dynamics Simulations of Parallel and Antiparallel Guanine Quadruplex DNA Molecules
inferredcites →https://doi.org/10.1021/jo00109a030openalex-snapshot
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showing the first 200 of 239 · page through all 239
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Molecular Interactions of Pyridine With Water: A Combined DFT Benchmarking and QTAIM Analysis
inferred← citeshttps://doi.org/10.1002/jccs.201700383openalex-snapshot
Quantum Chemical Study on the Structure and Energetics of Binary Ionic Porphyrin Complexes
inferred← citeshttps://doi.org/10.1002/jhet.5570440403openalex-snapshot
A post‐SCF quantum chemistry study on local minima of 8‐oxo‐guanine stacked with all four nucleic acid bases in B‐DNA conformations
inferred← citeshttps://doi.org/10.1002/jrs.2251openalex-snapshot
Ultraviolet resonance Raman spectroscopy of locked single‐stranded oligo(dA) reveals conformational implications of the locked ribose in LNA
inferred← citeshttps://doi.org/10.1002/poc.1102openalex-snapshot
An integrated approach to the study of intramolecular hydrogen bonds in malonaldehyde enol derivatives and naphthazarin: trend in energetic versus geometrical consequences
inferred← citeshttps://doi.org/10.1002/poc.1551openalex-snapshot
Influence of substitution of oxygen by sulfur on maltol properties
inferred← citeshttps://doi.org/10.1002/poc.2992openalex-snapshot
How hydrogen‐bonded MnO4‐can influence oxidation of olefins in both gas phase and solution?
inferred← citeshttps://doi.org/10.1002/poc.697openalex-snapshot
Intermolecular interaction and thermodynamic properties of N‐methylacetamide and hydroxyacetonitrile dimers
inferred← citeshttps://doi.org/10.1002/polb.20661openalex-snapshot
Phonon dispersion in polycytidilic acid
inferred← citeshttps://doi.org/10.1002/polb.20714openalex-snapshot
Quantitative structure–property relationship studies of polymeric cohesive energy by density functional theory
inferred← citeshttps://doi.org/10.1002/prot.10116openalex-snapshot
The nature of intermolecular interactions between aromatic amino acid residues
inferred← citeshttps://doi.org/10.1002/pssb.200642096openalex-snapshot
DFT modeling of biological systems
inferred← citeshttps://doi.org/10.1002/qua.10185openalex-snapshot
Prototropic tautomers of 5‐methylcytosine and enthalpy changes of their protonation, deprotonation, and deamination: Hybrid density functional B3LYP study
inferred← citeshttps://doi.org/10.1002/qua.10210openalex-snapshot
Polymorphism of hydrogen bonding in the short double helixes of oligonucleotides: Semiempirical quantum chemical study
inferred← citeshttps://doi.org/10.1002/qua.10462openalex-snapshot
Quantum chemical study of the hydrogen‐bonded patterns in A · T base pair of DNA: Origins of tautomeric mispairs, base flipping, and Watson–Crick ⇒ Hoogsteen conversion
inferred← citeshttps://doi.org/10.1002/qua.10715openalex-snapshot
SCC‐DFTB‐D study of intercalating carcinogens: Benzo(a)pyrene and its metabolites complexed with the G–C base pair
inferred← citeshttps://doi.org/10.1002/qua.1213openalex-snapshot
B3LYP studies of the formation of neutral tyrosyl radical Yz⋅ and regeneration of neutral tyrosine Yz in PSII
inferred← citeshttps://doi.org/10.1002/qua.1429openalex-snapshot
Solvent effect on DNA base stacked dimers: An isodensity polarizable continuum model approach
inferred← citeshttps://doi.org/10.1002/qua.20065openalex-snapshot
Low‐frequency intra‐ and intermolecular vibration modes of H‐bonded nucleobases in oligonucleotide double helixes and hydrated nucleotide duplex: Application of the PM3 method
inferred← citeshttps://doi.org/10.1002/qua.20114openalex-snapshot
Functional assessment of “in vivo” and “in silico” mutations in the guanine binding site of RNase T1: A DFT study
inferred← citeshttps://doi.org/10.1002/qua.20414openalex-snapshot
Binding of singlet oxygen with a stacked guanine dimer
inferred← citeshttps://doi.org/10.1002/qua.20467openalex-snapshot
Molecular structural conformations and hydration of internally hydrogen‐bonded salicylic acid: Ab initio and DFT studies
inferred← citeshttps://doi.org/10.1002/qua.20559openalex-snapshot
Quantum chemical studies on molecular structural conformations and hydrated forms of salicylamide and O‐hydroxybenzoyl cyanide
inferred← citeshttps://doi.org/10.1002/qua.20679openalex-snapshot
Geometry optimization of the cytosine molecules in a cytosine stack using the B3LYP crystal orbital method
inferred← citeshttps://doi.org/10.1002/qua.20713openalex-snapshot
Density functional theory study of the origin of IR and Raman band shifts in H‐bond complexes of triethylamine with water
inferred← citeshttps://doi.org/10.1002/qua.20817openalex-snapshot
Theoretical study of CH…O hydrogen bond in proton transfer reaction of glycine
inferred← citeshttps://doi.org/10.1002/qua.21246openalex-snapshot
Extraordinary superatom containing double shell nucleus: Li(HF)3Li connected mainly by intermolecular interactions
inferred← citeshttps://doi.org/10.1002/qua.21316openalex-snapshot
Study on the nature of interaction of BrCl with HF, H2O, and NH3
inferred← citeshttps://doi.org/10.1002/qua.21579openalex-snapshot
Twist‐dependent stacking energy of base‐pair steps in B‐DNA geometry: A density functional theory approach
inferred← citeshttps://doi.org/10.1002/qua.22287openalex-snapshot
Interaction between RNA segment (adenine‐uracil) and model of protein unit (formamide): A density‐functional theory study
inferred← citeshttps://doi.org/10.1002/qua.22334openalex-snapshot
A promiscuous dicopper(II) system promoting the hydrolysis of bis(2,4‐dinitrophenyl)phosphate: Gaining mechanistic insight by means of structural and spectroscopic DFT studies
inferred← citeshttps://doi.org/10.1002/qua.22435openalex-snapshot
Nonadditive nature of nucleobases interactions in model d(GpG) dinucleotide steps
inferred← citeshttps://doi.org/10.1002/qua.22720openalex-snapshot
Structural properties and the effect of 2,6‐diaminoanthraquinone on G‐tetrad, non‐G‐tetrads, and mixed tetrads—A density functional theory study
inferred← citeshttps://doi.org/10.1002/qua.24267openalex-snapshot
Distinguishing yy‐G tautomers by their spectroscopic signatures: A theoretical investigation
inferred← citeshttps://doi.org/10.1002/qua.24512openalex-snapshot
Base pairing patterns of DNA base lesion spiroiminodihydantoin: A DFT study
inferred← citeshttps://doi.org/10.1002/qua.24993openalex-snapshot
On the van der Waals interactions and the stability of polypeptide chains in helical conformations
inferred← citeshttps://doi.org/10.1002/qua.25538openalex-snapshot
Reactivity descriptors for DNA bases and the methylation of cytosine
inferred← citeshttps://doi.org/10.1002/qua.975openalex-snapshot
The origin of spontaneous point mutations in DNA via Löwdin mechanism of proton tunneling in DNA base pairs: Cure with covalent base pairing*
inferred← citeshttps://doi.org/10.1002/smll.200800172openalex-snapshot
An Investigation into the Interactions Between Self‐Assembled Adenine Molecules and a Au(111) Surface
inferred← citeshttps://doi.org/10.1002/smll.202204408openalex-snapshot
Computer Aided Development of Nucleic Acid Applications in Nanotechnologies
inferred← citeshttps://doi.org/10.1002/tcr.202200141openalex-snapshot
Structural Modifications as Tools in Mechanistic Studies of the Cleavage of RNA Phosphodiester Linkages
inferred← citeshttps://doi.org/10.1002/wcms.1145openalex-snapshot
Tautomerism in nucleic acid bases and base pairs: a brief overview
inferred← citeshttps://doi.org/10.1002/wcms.1168openalex-snapshot
Wavefunction methods for the accurate characterization of water clusters
inferred← citeshttps://doi.org/10.1002/wrna.1422openalex-snapshot
Physics‐based all‐atom modeling of RNA energetics and structure
inferred← citeshttps://doi.org/10.1006/jcis.2002.8301openalex-snapshot
Condensation of Nucleobases at Mercury/Aqueous Solution Interface–A Structural Perspective Using Hydrogen Bonding Considerations
inferred← citeshttps://doi.org/10.1006/jmbi.2000.4040openalex-snapshot
Contribution of cation-π interactions to the stability of protein-DNA complexes 1 1Edited by J. Thornton
inferred← citeshttps://doi.org/10.1007/3-540-26657-7_32openalex-snapshot
DNA Base Properties from First Principles Plane-Wave Calculations
inferred← citeshttps://doi.org/10.1007/3-540-45621-x_12openalex-snapshot
Molecular Clusters: Potential Energy and Free Energy Surfaces. Quantum Chemical ab initio and Computer Simulation Studies
inferred← citeshttps://doi.org/10.1007/430_004openalex-snapshot
Intermolecular Interactions via Perturbation Theory: From Diatoms to Biomolecules
inferred← citeshttps://doi.org/10.1007/7081_2008_15openalex-snapshot
X/π Interactions in Aromatic Heterocycles: Basic Principles and Recent Advances
inferred← citeshttps://doi.org/10.1007/978-1-4020-4851-3_17openalex-snapshot
Comparative Study of Quantum Mechanical Methods Related to Nucleic Acid Bases: Electronic Spectra, Excited State Structures and Interations
inferred← citeshttps://doi.org/10.1007/978-1-4020-4851-3_18openalex-snapshot
Substituent Effects on Hydrogen Bonds in DNA
inferred← citeshttps://doi.org/10.1007/978-1-4020-4853-1_1openalex-snapshot
Characterization of Hydrogen Bonding: From van der Waals Interactions to Covalency
inferred← citeshttps://doi.org/10.1007/978-3-319-14163-3_4openalex-snapshot
The CH‥O H-Bond as a Determining Factor in Molecular Structure
inferred← citeshttps://doi.org/10.1007/978-3-319-27282-5_35openalex-snapshot
Computational Modeling of DNA and RNA Fragments
inferred← citeshttps://doi.org/10.1007/978-3-540-49757-8_22openalex-snapshot
Bioactive principles in the bark of Pilidiostigma tropicum
inferred← citeshttps://doi.org/10.1007/978-3-642-21622-0_2openalex-snapshot
Nontraditional Approaches to Thermodynamic Analysis of Liquid Organic Compounds
inferred← citeshttps://doi.org/10.1007/978-3-642-25740-7_12openalex-snapshot
Quantum Chemical Studies of Recurrent Interactions in RNA 3D Motifs
inferred← citeshttps://doi.org/10.1007/978-3-642-40421-4_3openalex-snapshot
Benchmarking the Performance of DHDFs for the Main Group Chemistry
inferred← citeshttps://doi.org/10.1007/978-3-642-55526-8_14openalex-snapshot
Structure, Energetics, and Spectroscopy of Models for Enzyme Cofactors
inferred← citeshttps://doi.org/10.1007/978-3-642-56080-4_3openalex-snapshot
Structural and Dynamical Characterization of Nucleic Acid Water and Ion Binding Sites
inferred← citeshttps://doi.org/10.1007/978-3-642-56800-8_56openalex-snapshot
Molecular Beam Studies of DNA Bases
inferred← citeshttps://doi.org/10.1007/978-90-481-2687-3_21openalex-snapshot
Conformational Flexibility of Pyrimidine Ring in Nucleic Acid Bases
inferred← citeshttps://doi.org/10.1007/978-94-007-0711-5_35openalex-snapshot
Computational Modeling of DNA and RNA Fragments
inferred← citeshttps://doi.org/10.1007/978-94-007-0919-5_18openalex-snapshot
Computational Approaches Towards Modeling Finite Molecular Assemblies: Role of Cation-π, π–π and Hydrogen Bonding Interactions
inferred← citeshttps://doi.org/10.1007/978-94-007-6169-8_35-2openalex-snapshot
Computational Modeling of DNA and RNA Fragments
inferred← citeshttps://doi.org/10.1007/978-94-007-6178-0_100950-1openalex-snapshot
DNA from First Principles
inferred← citeshttps://doi.org/10.1007/978-94-010-0113-7_48openalex-snapshot
The Origin of Spontaneous Point Tautomeric Mutations in DNA:Löwdin’s Mechanism of Proton Tunneling in DNA Base Pairs
inferred← citeshttps://doi.org/10.1007/978-94-010-0191-5_23openalex-snapshot
The Hydrogen Bonding in DNA vs. Unnatural Base Pairs
inferred← citeshttps://doi.org/10.1007/978-94-010-0546-3_16openalex-snapshot
From Molecules to Supermolecules: A Theoretical Approach
inferred← citeshttps://doi.org/10.1007/978-94-010-0546-3_6openalex-snapshot
Aspects of Structural Chemistry in Molecular Biology
inferred← citeshttps://doi.org/10.1007/978-94-017-9257-8_5openalex-snapshot
Molecular Structures, Relative Stability, and Proton Affinities of Nucleotides: Broad View and Novel Findings
inferred← citeshttps://doi.org/10.1007/978-94-017-9780-1_100950openalex-snapshot
DNA from First Principles
inferred← citeshttps://doi.org/10.1007/s00214-005-0633-4openalex-snapshot
Computational study of hydrogen-bonded complexes between the most stable tautomers of L-leucine and bases of RNA
inferred← citeshttps://doi.org/10.1007/s00214-007-0310-xopenalex-snapshot
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
inferred← citeshttps://doi.org/10.1007/s00214-008-0442-7openalex-snapshot
Theoretical studies on the properties of uracil and its dimer upon thioketo substitution
inferred← citeshttps://doi.org/10.1007/s00214-009-0542-zopenalex-snapshot
Influence of π-stacking on the N7 and O6 proton affinity of guanine
inferred← citeshttps://doi.org/10.1007/s00214-009-0588-yopenalex-snapshot
Interaction between uracil nucleobase and phenylalanine amino acid: the role of sodium cation in stacking
inferred← citeshttps://doi.org/10.1007/s00214-011-0932-xopenalex-snapshot
Tuning the electronic structures and optical properties of fluorene-based donor–acceptor copolymers by changing the acceptors: a theoretical study
inferred← citeshttps://doi.org/10.1007/s00214-012-1138-6openalex-snapshot
Automation of AMOEBA polarizable force field parameterization for small molecules
inferred← citeshttps://doi.org/10.1007/s00214-017-2165-0openalex-snapshot
Theoretical exploration of gas-phase conformers of proton-bound non-covalent heterodimers of guanine and cytosine rare tautomers: structures and energies
inferred← citeshttps://doi.org/10.1007/s00214-024-03168-zopenalex-snapshot
A DFT-based theoretical approach on the strength of non-covalent interactions of 2,4-dioxo-4-phenylbutanoic acid complex: structural analysis and electronic properties
inferred← citeshttps://doi.org/10.1007/s00285-007-0110-xopenalex-snapshot
FR3D: finding local and composite recurrent structural motifs in RNA 3D structures
inferred← citeshttps://doi.org/10.1007/s00706-007-0831-yopenalex-snapshot
Theoretical investigation (DFT and MP2) of the intermolecular proton transfer in the supersystems uracil-(H2O) n and uracil-(CH3OH) n (n = 1, 2)
inferred← citeshttps://doi.org/10.1007/s00706-011-0540-4openalex-snapshot
The topology of π···H hydrogen bonds
inferred← citeshttps://doi.org/10.1007/s00706-012-0748-yopenalex-snapshot
Theoretical study on the complexation of bambus[6]uril with the cyanate and thiocyanate anions
inferred← citeshttps://doi.org/10.1007/s00706-012-0806-5openalex-snapshot
Bambus[6]uril as a ditopic ion-pair molecular receptor for Cs+I−
inferred← citeshttps://doi.org/10.1007/s00706-013-1054-zopenalex-snapshot
Complexation of Pb2+ with beauvericin: an experimental and theoretical study
inferred← citeshttps://doi.org/10.1007/s00706-014-1153-5openalex-snapshot
Complexation of the thallium cation with nonactin: an experimental and theoretical study
inferred← citeshttps://doi.org/10.1007/s00706-014-1154-4openalex-snapshot
Bambus[6]uril as a novel example of a ditopic ion-pair molecular receptor for sodium iodide
inferred← citeshttps://doi.org/10.1007/s00706-014-1161-5openalex-snapshot
Theoretical study on the complexation of bambus[6]uril with the hydrogen sulfide anion
inferred← citeshttps://doi.org/10.1007/s00775-007-0206-1openalex-snapshot
Interguanine hydrogen-bonding patterns in adducts with water and Zn–purine complexes (purine is 9-methyladenine and 9-methylguanine). Unexpected preference of Zn(II) for adenine-N7 over guanine-N7
inferred← citeshttps://doi.org/10.1007/s00775-017-1507-7openalex-snapshot
Mixed guanine, adenine base quartets: possible roles of protons and metal ions in their stabilization
inferred← citeshttps://doi.org/10.1007/s00894-003-0170-9openalex-snapshot
Molecular dynamics simulation of hepatitis C virus IRES IIId domain: structural behavior, electrostatic and energetic analysis
inferred← citeshttps://doi.org/10.1007/s00894-004-0216-7openalex-snapshot
Closing loop base pairs in RNA loop–loop complexes: structural behavior, interaction energy and solvation analysis through molecular dynamics simulations
inferred← citeshttps://doi.org/10.1007/s00894-005-0019-5openalex-snapshot
Syn- and anti-conformations of 5′-deoxy- and 5′-O-methyl-uridine 2′,3′-cyclic monophosphate
inferred← citeshttps://doi.org/10.1007/s00894-005-0047-1openalex-snapshot
Bioactive principles in the bark of Pilidiostigma tropicum
inferred← citeshttps://doi.org/10.1007/s00894-006-0148-5openalex-snapshot
Density functional study of isoguanine tetrad and pentad sandwich complexes with alkali metal ions
inferred← citeshttps://doi.org/10.1007/s00894-006-0150-yopenalex-snapshot
A hydrophobic similarity analysis of solvation effects on nucleic acid bases
inferred← citeshttps://doi.org/10.1007/s00894-007-0200-0openalex-snapshot
Accurate gas phase acidities of carboxylic acids estimated by scaling the vibrational contribution of ab initio gibbs free energies
inferred← citeshttps://doi.org/10.1007/s00894-008-0339-3openalex-snapshot
DFT-based theoretical QSPR models of Q-e parameters for the prediction of reactivity in free-radical copolymerizations
inferred← citeshttps://doi.org/10.1007/s00894-008-0378-9openalex-snapshot
The post-SCF quantum chemistry characteristics of inter- and intra-strand stacking interactions in d(CpG) and d(GpC) steps found in B-DNA, A-DNA and Z-DNA crystals
inferred← citeshttps://doi.org/10.1007/s00894-008-0380-2openalex-snapshot
The molecular properties of heterocyclic and homocyclic hydrogen-bonded complexes evaluated by DFT calculations and AIM densities
inferred← citeshttps://doi.org/10.1007/s00894-008-0438-1openalex-snapshot
Structural and energetic heterogeneities of canonical and oxidized central guanine triad of B-DNA telomeric fragments
inferred← citeshttps://doi.org/10.1007/s00894-009-0501-6openalex-snapshot
Quinoline alkaloids as intercalative topoisomerase inhibitors
inferred← citeshttps://doi.org/10.1007/s00894-010-0722-8openalex-snapshot
Non-additive interactions of nucleobases in model dinucleotide steps occurring in B-DNA crystals
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