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#TitleJournalYearCitations
1Self-consistent-charge density-functional tight-binding method for simulations of complex materials propertiesPhysical Review B19983,459
2Fragmentation pathways of protonated peptidesMass Spectrometry Reviews2005993
3Theoretical Study of AqueousN-Acetyl-l-alanineN‘-Methylamide:  Structures and Raman, VCD, and ROA SpectraJournal of Physical Chemistry B1998261
4Structure and Vibrational Spectra of the Zwitterion l-Alanine in the Presence of Explicit Water Molecules:  A Density Functional AnalysisJournal of Physical Chemistry B1998179
5An approximate DFT method for QM/MM simulations of biological structures and processesComputational and Theoretical Chemistry2003172
6Comparative study of BSSE correction methods at DFT and MP2 levels of theoryJournal of Computational Chemistry1998161
7Towards understanding the tandem mass spectra of protonated oligopeptides. 1: Mechanism of amide bond cleavageJournal of the American Society for Mass Spectrometry2004151
8Sequence-Scrambling Fragmentation Pathways of Protonated PeptidesJournal of the American Chemical Society2008145
9Formation of b2+ ions from protonated peptides: anab initio studyRapid Communications in Mass Spectrometry1999133
10N-Acetyl-L-alanine N′-methylamide: a density functional analysis of the vibrational absorption and vibrational circular dichroism spectraChemical Physics1996129
11Revising the proton affinity scale of the naturally occurring α-amino acidsJournal of the American Society for Mass Spectrometry2006129
12Molecular Dynamics Study of the Nature and Origin of Retinal's Twisted Structure in BacteriorhodopsinBiophysical Journal2000101
13Proton mobility in protonated peptides: a joint molecular orbital and RRKM study200099
14On the effect of the BSSE on intermolecular potential energy surfaces. Comparison ofa priori anda posteriori BSSE correction schemesJournal of Computational Chemistry200193
15Proton mobility in protonated glycylglycine andN-formylglycylglycinamide: a combined quantum chemical and RKKM studyRapid Communications in Mass Spectrometry200186
16L-Alanyl-L-alanine in the zwitterionic state: structures determined in the presence of explicit water molecules and with continuum models using density functional theoryChemical Physics199985
17Proton-Driven Amide Bond-Cleavage Pathways of Gas-Phase Peptide Ions Lacking Mobile ProtonsJournal of the American Chemical Society200984
18A comparison of aqueous solvent models used in the calculation of the Raman and ROA spectra of l-alanineChemical Physics200183
19Theoretical study of the main fragmentation pathways for protonated glycylglycineRapid Communications in Mass Spectrometry200180
20A comparative study of MP2, B3LYP, RHF and SCC-DFTB force fields in predicting the vibrational spectra of N-acetyl-L-alanine-N'-methyl amide: VA and VCD spectraChemical Physics199977
21Infrared Spectroscopy of Fragments from Doubly Protonated Tryptic PeptidesChemPhysChem200974
22Use of vibrational spectroscopy to study protein and DNA structure, hydration, and binding of biomolecules: A combined theoretical and experimental approachInternational Journal of Quantum Chemistry200673
23Hybrid SCC-DFTB/molecular mechanical studies of H-bonded systems and ofN-acetyl-(L-Ala)nN?-methylamide helices in water solutionInternational Journal of Quantum Chemistry200068
24Formation of a2+ ions of protonated peptides. Anab initio study200062
25Vibrational analysis of various isotopomers ofL-Alanyl-L-Alanine in aqueous solution: Vibrational absorption, vibrational circular dichroism, Raman, and Raman optical activity spectraInternational Journal of Quantum Chemistry200360
26Role of Isomerization Barriers in the pKaControl of the Retinal Schiff Base:  A Density Functional StudyJournal of Physical Chemistry B199952
27Conformational Effects on the Proton Affinity of the Schiff Base in Bacteriorhodopsin:  A Density Functional StudyJournal of Physical Chemistry B199751
28Ab initio and MS/MS studies on protonated peptides containing basic and acidic amino acid residuesInternational Journal of Mass Spectrometry200250
29Proton mobility and main fragmentation pathways of protonated lysylglycineRapid Communications in Mass Spectrometry200149
30Intermolecular bond lengths: extrapolation to the basis set limit on uncorrected and BSSE-corrected potential energy hypersurfacesJournal of Computational Chemistry200149
31Influence of the Methyl Groups on the Structure, Charge Distribution, and Proton Affinity of the Retinal Schiff BaseJournal of Physical Chemistry B199945
32Backbone cleavages and sequential loss of carbon monoxide and ammonia from protonated AGG: A combined tandem mass spectrometry, isotope labeling, and theoretical studyJournal of the American Society for Mass Spectrometry200740
33Modeling of the gas-phase ion chemistry of protonated arginineJournal of Mass Spectrometry200438
34Cleavage of the amide bond of protonated dipeptidesPhysical Chemistry Chemical Physics200436
35Isotope labeling and theoretical study of the formation of a3* ions from protonated tetraglycineJournal of the American Society for Mass Spectrometry200636
36Experimental and theoretical investigation of the main fragmentation pathways of protonated H-Gly-Gly-Sar-OH and H-Gly-Sar-Sar-OHJournal of the American Society for Mass Spectrometry200335
37QM/MM Study of the Active Site of Free Papain and of the NMA-Papain ComplexJournal of Biomolecular Structure and Dynamics199931
38Structure and Reactivity of an and an Peptide Fragments Investigated Using Isotope Labeling, Tandem Mass Spectrometry, and Density Functional Theory Calculations⁎Journal of the American Society for Mass Spectrometry200831
39Theoretical determination of the vibrational absorption and Raman spectra of 3-methylindole and 3-methylindole radicalsChemical Physics200129
40Energy minimization of peptide analogues using genetic algorithmsJournal of Computational Chemistry199528
41Inferring Linkage Disequilibrium Between a Polymorphic Marker Locus and a Trait Locus in Natural PopulationsGenetics200028
42Vibrational absorption spectra, DFT and SCC-DFTB conformational study and analysis of [Leu]enkephalinPhysical Chemistry Chemical Physics200323
43The chemical Hamiltonian approach in density functional theoryChemical Physics Letters199422
44Structure of Stacked Dimers of N-Methylated Watson–Crick Adenine–Thymine Base PairsInternational Journal of Molecular Sciences200322
45Extension of SCF and DFT versions of chemical Hamiltonian approach toN interacting subsystems and an algorithm for their efficient implementationJournal of Computational Chemistry199721
46Electronic Effects on the Ground-State Rotational Barrier of Polyene Schiff Bases:  A Molecular Orbital StudyJournal of Physical Chemistry B199918
47Conformational and energetic properties of the ammonia dimer?comparison of post-Hartree?Fock and density functional methodsJournal of Computational Chemistry199617
48Dielectric effects due to the environment on the structure and proton affinity of retinal Schiff base modelsChemical Physics Letters199916
49Competing gas-phase fragmentation pathways of asparagine-, glutamine-, and lysine-containing protonated dipeptidesTheoretical Chemistry Accounts201016
50The dielectric effect of the environment on the p K a of the retinal Schiff base and on the stabilization of the ion pair in bacteriorhodopsinComputational and Theoretical Chemistry200015