Published in J Phys Chem A on August 11, 2005
Localization and anharmonicity of the vibrational modes for GC Watson-Crick and Hoogsteen base pairs. J Mol Model (2011) 0.90
N-H stretching excitations in adenosine-thymidine base pairs in solution: pair geometries, infrared line shapes, and ultrafast vibrational dynamics. J Phys Chem A (2013) 0.80
Raman spectra of long chain hydrocarbons: anharmonic calculations, experiment and implications for imaging of biomembranes. Phys Chem Chem Phys (2011) 0.76
Fc receptor but not complement binding is important in antibody protection against HIV. Nature (2007) 7.96
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
Daratumumab, a novel therapeutic human CD38 monoclonal antibody, induces killing of multiple myeloma and other hematological tumors. J Immunol (2010) 2.51
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
Towards effective immunotherapy of myeloma: enhanced elimination of myeloma cells by combination of lenalidomide with the human CD38 monoclonal antibody daratumumab. Haematologica (2010) 1.49
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
Chlorine activation indoors and outdoors via surface-mediated reactions of nitrogen oxides with hydrogen chloride. Proc Natl Acad Sci U S A (2009) 1.22
Complement activation by (auto-) antibodies. Mol Immunol (2011) 1.22
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
Simplified mechanism for new particle formation from methanesulfonic acid, amines, and water via experiments and ab initio calculations. Proc Natl Acad Sci U S A (2012) 1.12
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
Pairing of isolated nucleobases: double resonance laser spectroscopy of adenine-thymine. Chemphyschem (2003) 1.02
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
Early structural evolution of native cytochrome c after solvent removal. Chembiochem (2008) 1.00
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
Structure and IR spectrum of phenylalanyl-glycyl-glycine tripetide in the gas-phase: IR/UV experiments, ab initio quantum chemical calculations, and molecular dynamic simulations. Chemistry (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
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
Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases. Proc Natl Acad Sci U S A (2010) 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 of 2,4-diaminopyrimidine-theobromine alternate base pairs. J Phys Chem A (2011) 0.92
Conformational evolution of ubiquitin ions in electrospray mass spectrometry: molecular dynamics simulations at gradually increasing temperatures. Phys Chem Chem Phys (2008) 0.92
Long-lasting effects of neonatal dexamethasone treatment on spatial learning and hippocampal synaptic plasticity: involvement of the NMDA receptor complex. FASEB J (2003) 0.92
Structure-based design of inhibitors of NS3 serine protease of hepatitis C virus. J Mol Graph Model (2004) 0.91
New particle formation and growth from methanesulfonic acid, trimethylamine and water. Phys Chem Chem Phys (2015) 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
Conformers of guanosines and their vibrations in the electronic ground and excited states, as revealed by double-resonance spectroscopy and ab initio calculations. Chemphyschem (2004) 0.91
Probing the glycosidic linkage: UV and IR ion-dip spectroscopy of a lactoside. J Am Chem Soc (2004) 0.90
The dynamics of water evaporation from partially solvated cytochrome c in the gas phase. Phys Chem Chem Phys (2007) 0.90
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
Alterations in adult rat heart after neonatal dexamethasone therapy. Pediatr Res (2002) 0.87
Maternal deprivation of rat pups increases clinical symptoms of experimental autoimmune encephalomyelitis at adult age. J Neuroimmunol (2002) 0.87
Reduced tumor growth, experimental metastasis formation, and angiogenesis in rats with a hyperreactive dopaminergic system. FASEB J (2002) 0.87
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
A gate to organokrypton chemistry: HKrCCH. J Am Chem Soc (2003) 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
Noble-gas hydrides: new chemistry at low temperatures. Acc Chem Res (2009) 0.85
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
Origin of the X-Hal (Hal = Cl, Br) bond-length change in the halogen-bonded complexes. J Phys Chem A (2008) 0.85
The X3LYP extended density functional accurately describes H-bonding but fails completely for stacking. Phys Chem Chem Phys (2005) 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 self-consistent field calculations for spectroscopy of biological molecules: new algorithmic developments and applications. Phys Chem Chem Phys (2013) 0.85
On the number of significant mode-mode anharmonic couplings in vibrational calculations: Correlation-corrected vibrational self-consistent field treatment of di-, tri-, and tetrapeptides. J Chem Phys (2008) 0.84
Theoretical study on the complexes of benzene with isoelectronic nitrogen-containing heterocycles. Chemphyschem (2008) 0.84
Potential-energy and free-energy surfaces of glycyl-phenylalanyl-alanine (GFA) tripeptide: experiment and theory. Chemistry (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
Ultrafast phase transitions in metastable water near liquid interfaces. Faraday Discuss (2009) 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
Nonadiabatic dynamics of uracil: population split among different decay mechanisms. J Phys Chem A (2011) 0.83
Neonatal dexamethasone treatment affects social behaviour of rats in later life. Neuropharmacology (2004) 0.83
Guanine-aspartic acid interactions probed with IR-UV resonance spectroscopy. Phys Chem Chem Phys (2010) 0.83
Critical size for intracluster proton transfer from water to an anion. Angew Chem Int Ed Engl (2008) 0.82
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
Ferrocene-modified purines as potential electrochemical markers: synthesis, crystal structures, electrochemistry and cytostatic activity of (ferrocenylethynyl)- and (ferrocenylethyl)purines. Chemistry (2004) 0.82