Published in Chemphyschem on February 13, 2006
Functionalization of graphene: covalent and non-covalent approaches, derivatives and applications. Chem Rev (2012) 3.19
Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs. Phys Chem Chem Phys (2006) 2.55
Accurate interaction energies of hydrogen-bonded nucleic acid base pairs. J Am Chem Soc (2004) 2.51
S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures. J Chem Theory Comput (2011) 1.76
Nature and magnitude of aromatic stacking of nucleic acid bases. Phys Chem Chem Phys (2008) 1.56
Stabilization and structure calculations for noncovalent interactions in extended molecular systems based on wave function and density functional theories. Chem Rev (2010) 1.52
Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations. J Comput Chem (2007) 1.46
Nature of base stacking: reference quantum-chemical stacking energies in ten unique B-DNA base-pair steps. Chemistry (2006) 1.46
Blue shifts vs red shifts in sigma-hole bonding. J Mol Model (2008) 1.43
Understanding of assembly phenomena by aromatic-aromatic interactions: benzene dimer and the substituted systems. J Phys Chem A (2007) 1.38
A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods. J Chem Theory Comput (2009) 1.30
Photochemical selectivity in guanine-cytosine base-pair structures. Proc Natl Acad Sci U S A (2004) 1.23
Molecular dynamics simulations and thermodynamics analysis of DNA-drug complexes. Minor groove binding between 4',6-diamidino-2-phenylindole and DNA duplexes in solution. J Am Chem Soc (2003) 1.14
Comparison of intrinsic stacking energies of ten unique dinucleotide steps in A-RNA and B-DNA duplexes. Can we determine correct order of stability by quantum-chemical calculations? J Phys Chem B (2010) 1.12
Gas-phase spectroscopy of biomolecular building blocks. Annu Rev Phys Chem (2007) 1.08
Czech bibliometric system fosters mediocre research. Nature (2009) 1.08
Non-covalent interactions in biomacromolecules. Phys Chem Chem Phys (2007) 1.07
Critical effect of the N2 amino group on structure, dynamics, and elasticity of DNA polypurine tracts. Biophys J (2002) 1.07
Benchmark database on isolated small peptides containing an aromatic side chain: comparison between wave function and density functional theory methods and empirical force field. Phys Chem Chem Phys (2008) 1.06
Unexpectedly strong energy stabilization inside the hydrophobic core of small protein rubredoxin mediated by aromatic residues: correlated ab initio quantum chemical calculations. J Am Chem Soc (2005) 1.02
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. Phys Chem Chem Phys (2010) 1.02
On the importance and origin of aromatic interactions in chemistry and biodisciplines. Acc Chem Res (2012) 0.99
Are the hydrogen bonds of RNA (AU) stronger than those of DNA (AT)? A quantum mechanics study. Chemistry (2005) 0.99
On geometries of stacked and H-bonded nucleic acid base pairs determined at various DFT, MP2, and CCSD(T) levels up to the CCSD(T)/complete basis set limit level. J Chem Phys (2005) 0.96
Assessment of the MP2 method, along with several basis sets, for the computation of interaction energies of biologically relevant hydrogen bonded and dispersion bound complexes. J Phys Chem A (2007) 0.96
Design of HIV protease inhibitors based on inorganic polyhedral metallacarboranes. J Med Chem (2009) 0.96
Correlated ab initio study of nucleic acid bases and their tautomers in the gas phase, in a microhydrated environment and in aqueous solution. Part 4. Uracil and thymine. Phys Chem Chem Phys (2005) 0.96
Another role of proline: stabilization interactions in proteins and protein complexes concerning proline and tryptophane. Phys Chem Chem Phys (2008) 0.96
Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases. Proc Natl Acad Sci U S A (2010) 0.95
Na+, Mg2+, and Zn2+ binding to all tautomers of adenine, cytosine, and thymine and the eight most stable keto/enol tautomers of guanine: a correlated ab initio quantum chemical study. J Phys Chem B (2006) 0.95
The accuracy of quantum chemical methods for large noncovalent complexes. J Chem Theory Comput (2013) 0.94
A reliable docking/scoring scheme based on the semiempirical quantum mechanical PM6-DH2 method accurately covering dispersion and H-bonding: HIV-1 protease with 22 ligands. J Phys Chem B (2010) 0.93
Structure-based design of inhibitors of NS3 serine protease of hepatitis C virus. J Mol Graph Model (2004) 0.91
Correlated ab initio study of nucleic acid bases and their tautomers in the gas phase, in a microhydrated environment and in aqueous solution. guanine: surprising stabilization of rare tautomers in aqueous solution. J Am Chem Soc (2003) 0.91
Large-scale compensation of errors in pairwise-additive empirical force fields: comparison of AMBER intermolecular terms with rigorous DFT-SAPT calculations. Phys Chem Chem Phys (2010) 0.90
Transferable scoring function based on semiempirical quantum mechanical PM6-DH2 method: CDK2 with 15 structurally diverse inhibitors. J Comput Aided Mol Des (2011) 0.90
Binding of cationic and neutral phenanthridine intercalators to a DNA oligomer is controlled by dispersion energy: quantum chemical calculations and molecular mechanics simulations. Chemistry (2005) 0.89
C-H stretching vibrational shift of benzene dimer: consistency of experiment and calculation. Chemphyschem (2007) 0.89
Structure of isolated tryptophyl-glycine dipeptide and tryptophyl-glycyl-glycine tripeptide: ab initio SCC-DFTB-D molecular dynamics simulations and high-level correlated ab initio quantum chemical calculations. J Phys Chem B (2006) 0.88
Scaled MP3 non-covalent interaction energies agree closely with accurate CCSD(T) benchmark data. Chemphyschem (2009) 0.88
Stacking interactions. Phys Chem Chem Phys (2008) 0.88
Interaction of carboranes with biomolecules: formation of dihydrogen bonds. Chemphyschem (2006) 0.87
The Nature of the Binding of Au, Ag, and Pd to Benzene, Coronene, and Graphene: From Benchmark CCSD(T) Calculations to Plane-Wave DFT Calculations. J Chem Theory Comput (2011) 0.86
Hydration and stability of nucleic acid bases and base pairs. Phys Chem Chem Phys (2006) 0.86
Interaction energies for the purine inhibitor roscovitine with cyclin-dependent kinase 2: correlated ab initio quantum-chemical, DFT and empirical calculations. Chemistry (2006) 0.86
Quantification of the interaction forces between metals and graphene by quantum chemical calculations and dynamic force measurements under ambient conditions. ACS Nano (2013) 0.86
Loss of dispersion energy changes the stability and folding/unfolding equilibrium of the Trp-cage protein. J Phys Chem B (2009) 0.86
The charge-transfer states in a stacked nucleobase dimer complex: a benchmark study. J Comput Chem (2010) 0.86
DNA base trimers: empirical and quantum chemical ab initio calculations versus experiment in vacuo. Chemistry (2007) 0.85
Highly accurate CCSD(T) and DFT-SAPT stabilization energies of H-bonded and stacked structures of the uracil dimer. Chemphyschem (2008) 0.85
Dispersion interactions govern the strong thermal stability of a protein. Chemistry (2007) 0.85
Effect of substituents on the excited-state dynamics of the modified DNA bases 2,4-diaminopyrimidine and 2,6-diaminopurine. Phys Chem Chem Phys (2010) 0.85
The X3LYP extended density functional accurately describes H-bonding but fails completely for stacking. Phys Chem Chem Phys (2005) 0.85
Origin of the X-Hal (Hal = Cl, Br) bond-length change in the halogen-bonded complexes. J Phys Chem A (2008) 0.85
On the origin of red and blue shifts of X-H and C-H stretching vibrations in formic acid (formate ion) and proton donor complexes. Chemphyschem (2007) 0.85
Vibrational spectroscopy of the G...C base pair: experiment, harmonic and anharmonic calculations, and the nature of the anharmonic couplings. J Phys Chem A (2005) 0.85
Theoretical study on the complexes of benzene with isoelectronic nitrogen-containing heterocycles. Chemphyschem (2008) 0.84
Plugging the explicit σ-holes in molecular docking. Chem Commun (Camb) (2012) 0.84
Modulation of aldose reductase inhibition by halogen bond tuning. ACS Chem Biol (2013) 0.84
New parameterization of the Cornell et al. empirical force field covering amino group nonplanarity in nucleic acid bases. J Comput Chem (2003) 0.84
Potential-energy and free-energy surfaces of glycyl-phenylalanyl-alanine (GFA) tripeptide: experiment and theory. Chemistry (2008) 0.84
Nonadiabatic dynamics of uracil: population split among different decay mechanisms. J Phys Chem A (2011) 0.83
Guanine-aspartic acid interactions probed with IR-UV resonance spectroscopy. Phys Chem Chem Phys (2010) 0.83
Resolution of identity density functional theory augmented with an empirical dispersion term (RI-DFT-D): a promising tool for studying isolated small peptides. J Phys Chem A (2007) 0.82
Density-functional, density-functional tight-binding, and wave function calculations on biomolecular systems. J Phys Chem A (2007) 0.82
Density functional theory-symmetry adapted perturbation treatment energy decomposition of nucleic acid base pairs taken from DNA crystal geometry. J Chem Phys (2007) 0.82
Ferrocene-modified purines as potential electrochemical markers: synthesis, crystal structures, electrochemistry and cytostatic activity of (ferrocenylethynyl)- and (ferrocenylethyl)purines. Chemistry (2004) 0.82
Stability of nucleic acid base pairs in organic solvents: molecular dynamics, molecular dynamics/quenching, and correlated ab initio study. J Phys Chem B (2007) 0.81
Stretched DNA investigated using molecular-dynamics and quantum-mechanical calculations. Biophys J (2010) 0.81
Identifying stabilizing key residues in proteins using interresidue interaction energy matrix. Proteins (2008) 0.81
Assessment of the performance of MP2 and MP2 variants for the treatment of noncovalent interactions. J Phys Chem A (2012) 0.81
On the nature of the stabilization of benzene···dihalogen and benzene···dinitrogen complexes: CCSD(T)/CBS and DFT-SAPT calculations. Chemphyschem (2011) 0.81
Microhydration of guanine...cytosine base pairs, a theoretical Study on the role of water in stability, structure and tautomeric equilibrium. Phys Chem Chem Phys (2009) 0.81
The relative roles of electrostatics and dispersion in the stabilization of halogen bonds. Phys Chem Chem Phys (2013) 0.81
Halogen bonded complexes between volatile anaesthetics (chloroform, halothane, enflurane, isoflurane) and formaldehyde: a theoretical study. Phys Chem Chem Phys (2011) 0.80
Theoretical calculation of the NMR spin-spin coupling constants and the NMR shifts allow distinguishability between the specific direct and the water-mediated binding of a divalent metal cation to guanine. J Am Chem Soc (2004) 0.80
Semiempirical quantum mechanical method PM6-DH2X describes the geometry and energetics of CK2-inhibitor complexes involving halogen bonds well, while the empirical potential fails. J Phys Chem B (2011) 0.80
Does stacking restrain the photodynamics of individual nucleobases? J Am Chem Soc (2010) 0.80
On the nature of DNA-duplex stability. Chemistry (2007) 0.80
On the reliability of the AMBER force field and its empirical dispersion contribution for the description of noncovalent complexes. Chemphyschem (2010) 0.80
On the nature of stabilization in weak, medium, and strong charge-transfer complexes: CCSD(T)/CBS and SAPT calculations. J Phys Chem A (2011) 0.80
Non-standard base pairing and stacked structures in methyl xanthine clusters. Phys Chem Chem Phys (2008) 0.80
The strength and directionality of a halogen bond are co-determined by the magnitude and size of the σ-hole. Phys Chem Chem Phys (2014) 0.80
MP2.5 and MP2.X: approaching CCSD(T) quality description of noncovalent interaction at the cost of a single CCSD iteration. Chemphyschem (2013) 0.79
Adenine ribbon stabilized by Watson-Crick and Hoogsteen hydrogen bonds: WFT and DFT study. Phys Chem Chem Phys (2010) 0.79
Assessing the accuracy and performance of implicit solvent models for drug molecules: conformational ensemble approaches. J Phys Chem B (2013) 0.79
The amino group in adenine: MP2 and CCSD(T) complete basis set limit calculations of the planarization barrier and DFT/B3LYP study of the anharmonic frequencies of adenine. J Phys Chem B (2008) 0.79
Model of peptide bond-aromatic ring interaction: correlated ab initio quantum chemical study. J Phys Chem B (2007) 0.78
Hydrogen-bonded complexes of phenylacetylene with water, methanol, ammonia, and methylamine. The origin of methyl group-induced hydrogen bond switching. J Phys Chem A (2009) 0.78
How the shape of the NH2 group depends on the substituent effect and H-bond formation in derivatives of aniline. J Phys Chem A (2007) 0.78