# | Title | Journal | Year | Citations |
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1 | Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties | Physical Review B | 1998 | 3,459 |
2 | Fragmentation pathways of protonated peptides | Mass Spectrometry Reviews | 2005 | 993 |
3 | Theoretical Study of AqueousN-Acetyl-l-alanineN‘-Methylamide: Structures and Raman, VCD, and ROA Spectra | Journal of Physical Chemistry B | 1998 | 261 |
4 | Structure and Vibrational Spectra of the Zwitterion l-Alanine in the Presence of Explicit Water Molecules: A Density Functional Analysis | Journal of Physical Chemistry B | 1998 | 179 |
5 | An approximate DFT method for QM/MM simulations of biological structures and processes | Computational and Theoretical Chemistry | 2003 | 172 |
6 | Comparative study of BSSE correction methods at DFT and MP2 levels of theory | Journal of Computational Chemistry | 1998 | 161 |
7 | Towards understanding the tandem mass spectra of protonated oligopeptides. 1: Mechanism of amide bond cleavage | Journal of the American Society for Mass Spectrometry | 2004 | 151 |
8 | Sequence-Scrambling Fragmentation Pathways of Protonated Peptides | Journal of the American Chemical Society | 2008 | 145 |
9 | Formation of b2+ ions from protonated peptides: anab initio study | Rapid Communications in Mass Spectrometry | 1999 | 133 |
10 | N-Acetyl-L-alanine N′-methylamide: a density functional analysis of the vibrational absorption and vibrational circular dichroism spectra | Chemical Physics | 1996 | 129 |
11 | Revising the proton affinity scale of the naturally occurring α-amino acids | Journal of the American Society for Mass Spectrometry | 2006 | 129 |
12 | Molecular Dynamics Study of the Nature and Origin of Retinal's Twisted Structure in Bacteriorhodopsin | Biophysical Journal | 2000 | 101 |
13 | Proton mobility in protonated peptides: a joint molecular orbital and RRKM study | | 2000 | 99 |
14 | On the effect of the BSSE on intermolecular potential energy surfaces. Comparison ofa priori anda posteriori BSSE correction schemes | Journal of Computational Chemistry | 2001 | 93 |
15 | Proton mobility in protonated glycylglycine andN-formylglycylglycinamide: a combined quantum chemical and RKKM study | Rapid Communications in Mass Spectrometry | 2001 | 86 |
16 | L-Alanyl-L-alanine in the zwitterionic state: structures determined in the presence of explicit water molecules and with continuum models using density functional theory | Chemical Physics | 1999 | 85 |
17 | Proton-Driven Amide Bond-Cleavage Pathways of Gas-Phase Peptide Ions Lacking Mobile Protons | Journal of the American Chemical Society | 2009 | 84 |
18 | A comparison of aqueous solvent models used in the calculation of the Raman and ROA spectra of l-alanine | Chemical Physics | 2001 | 83 |
19 | Theoretical study of the main fragmentation pathways for protonated glycylglycine | Rapid Communications in Mass Spectrometry | 2001 | 80 |
20 | A 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 spectra | Chemical Physics | 1999 | 77 |
21 | Infrared Spectroscopy of Fragments from Doubly Protonated Tryptic Peptides | ChemPhysChem | 2009 | 74 |
22 | Use of vibrational spectroscopy to study protein and DNA structure, hydration, and binding of biomolecules: A combined theoretical and experimental approach | International Journal of Quantum Chemistry | 2006 | 73 |
23 | Hybrid SCC-DFTB/molecular mechanical studies of H-bonded systems and ofN-acetyl-(L-Ala)nN?-methylamide helices in water solution | International Journal of Quantum Chemistry | 2000 | 68 |
24 | Formation of a2+ ions of protonated peptides. Anab initio study | | 2000 | 62 |
25 | Vibrational analysis of various isotopomers ofL-Alanyl-L-Alanine in aqueous solution: Vibrational absorption, vibrational circular dichroism, Raman, and Raman optical activity spectra | International Journal of Quantum Chemistry | 2003 | 60 |
26 | Role of Isomerization Barriers in the pKaControl of the Retinal Schiff Base: A Density Functional Study | Journal of Physical Chemistry B | 1999 | 52 |
27 | Conformational Effects on the Proton Affinity of the Schiff Base in Bacteriorhodopsin: A Density Functional Study | Journal of Physical Chemistry B | 1997 | 51 |
28 | Ab initio and MS/MS studies on protonated peptides containing basic and acidic amino acid residues | International Journal of Mass Spectrometry | 2002 | 50 |
29 | Proton mobility and main fragmentation pathways of protonated lysylglycine | Rapid Communications in Mass Spectrometry | 2001 | 49 |
30 | Intermolecular bond lengths: extrapolation to the basis set limit on uncorrected and BSSE-corrected potential energy hypersurfaces | Journal of Computational Chemistry | 2001 | 49 |
31 | Influence of the Methyl Groups on the Structure, Charge Distribution, and Proton Affinity of the Retinal Schiff Base | Journal of Physical Chemistry B | 1999 | 45 |
32 | Backbone cleavages and sequential loss of carbon monoxide and ammonia from protonated AGG: A combined tandem mass spectrometry, isotope labeling, and theoretical study | Journal of the American Society for Mass Spectrometry | 2007 | 40 |
33 | Modeling of the gas-phase ion chemistry of protonated arginine | Journal of Mass Spectrometry | 2004 | 38 |
34 | Cleavage of the amide bond of protonated dipeptides | Physical Chemistry Chemical Physics | 2004 | 36 |
35 | Isotope labeling and theoretical study of the formation of a3* ions from protonated tetraglycine | Journal of the American Society for Mass Spectrometry | 2006 | 36 |
36 | Experimental and theoretical investigation of the main fragmentation pathways of protonated H-Gly-Gly-Sar-OH and H-Gly-Sar-Sar-OH | Journal of the American Society for Mass Spectrometry | 2003 | 35 |
37 | QM/MM Study of the Active Site of Free Papain and of the NMA-Papain Complex | Journal of Biomolecular Structure and Dynamics | 1999 | 31 |
38 | Structure 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 Spectrometry | 2008 | 31 |
39 | Theoretical determination of the vibrational absorption and Raman spectra of 3-methylindole and 3-methylindole radicals | Chemical Physics | 2001 | 29 |
40 | Energy minimization of peptide analogues using genetic algorithms | Journal of Computational Chemistry | 1995 | 28 |
41 | Inferring Linkage Disequilibrium Between a Polymorphic Marker Locus and a Trait Locus in Natural Populations | Genetics | 2000 | 28 |
42 | Vibrational absorption spectra, DFT and SCC-DFTB conformational study and analysis of [Leu]enkephalin | Physical Chemistry Chemical Physics | 2003 | 23 |
43 | The chemical Hamiltonian approach in density functional theory | Chemical Physics Letters | 1994 | 22 |
44 | Structure of Stacked Dimers of N-Methylated Watson–Crick Adenine–Thymine Base Pairs | International Journal of Molecular Sciences | 2003 | 22 |
45 | Extension of SCF and DFT versions of chemical Hamiltonian approach toN interacting subsystems and an algorithm for their efficient implementation | Journal of Computational Chemistry | 1997 | 21 |
46 | Electronic Effects on the Ground-State Rotational Barrier of Polyene Schiff Bases: A Molecular Orbital Study | Journal of Physical Chemistry B | 1999 | 18 |
47 | Conformational and energetic properties of the ammonia dimer?comparison of post-Hartree?Fock and density functional methods | Journal of Computational Chemistry | 1996 | 17 |
48 | Dielectric effects due to the environment on the structure and proton affinity of retinal Schiff base models | Chemical Physics Letters | 1999 | 16 |
49 | Competing gas-phase fragmentation pathways of asparagine-, glutamine-, and lysine-containing protonated dipeptides | Theoretical Chemistry Accounts | 2010 | 16 |
50 | The dielectric effect of the environment on the p K a of the retinal Schiff base and on the stabilization of the ion pair in bacteriorhodopsin | Computational and Theoretical Chemistry | 2000 | 15 |