Chuanfan Ding

Fudan University, Shanghai, Shanghai Shi, China

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Publications (16)48.11 Total impact

  • Wanghui Wei, Yanqiu Chu, Chuanfan Ding
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    ABSTRACT: Noncovalent complexes between cyclodextrins and small molecules have been extensively studied recently because of their widespread application in the pharmaceutical industry for chiral and molecular recognition. To date, gas phase noncovalent binding affinities between α-cyclodextrin and amino acids have not been widely investigated. In this study, gas-phase binding of noncovalent complexes between α-CD and amino acids was investigated by electrospray ionization mass spectrometry (ESI-MS), demonstrating the formation of 1:1 stoichiometric noncovalent complexes. The binding of the complexes were further confirmed by collision-induced dissociation by tandem mass spectrometry. Mass spectrometric titrations between α-cyclodextrin and phenylalanine, glutamic acid, and arginine were performed to provide binding constants (lgKa) as references for competitive ESI-MS. Calibration curves for the complexes of α-cyclodextrin with phenylalanine, glutamic acid, and arginine were plotted. Through competitive ESI-MS, the lgKa for the complexes of α-CD with aspartic acid, lysine, proline, glycine, alanine, asparagine, cystine, glutamine, histidine, leucine, isoleucine, methionine, serine, threonine, and valine were measured directly. By comparison, it is seen that the measured binding constants for the complexes of α-cyclodextrin with basic amino acids such as arginine and lysine are lower than those for most complexes of neutral amino acids. The chiral selectivity of α-cyclodextrin for L- and D-isomers of methionine, threonine, asparagine, and phenylalanine determined by ESI-MS revealed its application as a chiral selector.
    Analytical Letters 07/2014; 47(13). · 0.97 Impact Factor
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    ABSTRACT: Unimolecular reactivities of different N-benzylidene-2-hydroxylaniline anions were investigated in gas phase by electrospray ionization tandem mass spectrometry. All the collision-induced dissociation spectra of N-benzylidene-2-hydroxylaniline anions show similar ions at phenyl anions, neutral loss of benzonitrile and benzoxazole anions, respectively. The possible fragmentation pathway was probed through deuterium labeling and various group substituents experiments. Computational results were applied to shed light on the mechanism of fragmentation patterns. The proton in the CH=N is reactive in the formation of the concerned ions. Its direct transfer to the oxygen results in 2-hydroxyphenyl anion. Proton abstraction between benzoxazole and phenyl anion leads to the formation of benzene and benzoxazole anion. Copyright © 2014 John Wiley & Sons, Ltd.
    Biological Mass Spectrometry 07/2014; 49(7). · 3.41 Impact Factor
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    ABSTRACT: Prevention of bacterial colonization and formation of a bacterial biofilm on implant surfaces has been a challenge in orthopaedic surgery. The treatment of implant-associated infections with conventional antibiotics has become more complicated by the emergence of multi-drug resistant bacteria. Antimicrobial eluting coatings on implants is one of the most promising strategies that have been attempted. This study reports a controlled release of an antimicrobial peptide (AMP) from titanium surface through a non-cytotoxic multilayered coating. Three layers of vertically oriented TiO2 nanotubes, a thin layer of calcium phosphate coating and a phospholipid (POPC) film were impregnated with a potent broad-spectrum AMP (HHC-36). The coating with controlled and sustained release of AMP was highly effective against both Gram-positive (Staphylococcus aureus) and Gram-negative (Pseudomonas aeruginosa) bacteria. No cytotoxicity to osteoblast-like cells (MG-63) was observed. Moderate platelet activation and adhesion on the implant surface with no observable activation in solution, and very low red blood cell lysis was observed on the implant. This multi-layer assembly can be a potential approach to locally deliver AMPs to prevent peri-implant infection in orthopaedics without being toxic to host cells.
    Biomaterials 05/2013; · 8.31 Impact Factor
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    ABSTRACT: The properties of noncovalent complexes of the enzyme exo-1,4-β-D-glycanase ("Cex") with three aza-sugar inhibitors, deoxynojirimycin (X(2)DNJ), isofagomine lactam (X(2)IL), and isofagomine (X(2)IF), have been studied with solution and gas-phase hydrogen deuterium exchange (H/Dx) and measurements of collision cross sections of gas-phase ions. In solution, complexes have lower H/Dx levels than free Cex because binding the inhibitors blocks some sites from H/Dx and reduces fluctuations of the protein. In mass spectra of complexes, abundant Cex ions are seen, which mostly are formed by dissociation of complexes in the ion sampling interface. Both complex ions and Cex ions formed from a solution containing complexes have lower cross sections than Cex ions from a solution of Cex alone. This suggests the Cex ions formed by dissociation "remember" their solution conformations. For a given charge, ions of the complexes have greater gas-phase H/Dx levels than ions of Cex. Unlike cross sections, H/Dx levels of the complexes do not correlate with the relative gas-phase binding strengths measured by MS/MS. Cex ions from solutions with or without inhibitors, which have different cross sections, show the same H/Dx level after 15 s, indicating the ions may fold or unfold on the seconds time scale of the H/Dx experiment. Thus, cross sections show that complexes have more compact conformations than free protein ions on the time scale of ca. 1 ms. The gas-phase H/Dx measurements show that at least some complexes retain different conformations from the Cex ions on a time scale of seconds.
    Journal of the American Society for Mass Spectrometry 01/2012; 23(1):57-67. · 3.59 Impact Factor
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    ABSTRACT: Peri-implant infections have been reported as one of the major complications that lead to the failure of orthopedic implants. An ideal solution to the peri-implant infection is to locally deliver antimicrobial agents through the implant surface. The rising problem of infections caused by multiple antibiotic-resistant bacteria makes traditional antibiotics less desirable for the prevention of peri-implant infections. One of the promising alternatives is the family of antimicrobial peptides (AMPs). In this study, we report the local delivery of AMPs through the nanotubular structure processed on titanium surface. Self-organized and vertically oriented TiO(2) nanotubes, about 80 nm in diameter and 7 μm thick, were prepared by the anodization technique. HHC-36 (KRWWKWWRR), one of the most potent broad-spectrum AMPs, was loaded onto the TiO(2) nanotubes via a simple vacuum-assisted physical adsorption method. Antimicrobial activity testing against Gram-positive bacterium, Staphylococcus aureus, demonstrated that this AMP-loaded nanotubular surface could effectively kill the bacteria (˜99.9% killing) and reduce the total bacterial number adhered to the surface after 4 h of culture. In vitro AMP elution from the nanotubes was investigated using liquid chromatography-mass spectrometry (LC-MS). The release profiles strongly depended on the crystallinity of the TiO(2) nanotubes. Anatase TiO(2) nanotubes released significantly higher amounts of AMP than amorphous nanotubes during the initial burst release stage. Both followed almost the same slow release profile from 4 h up to 7 days. Despite the differences in release kinetics, no significant difference was observed between these two groups in bactericidal efficiency. © 2011 Wiley Periodicals, Inc. J Biomed Mater Res Part A, 2011.
    Journal of Biomedical Materials Research Part A 11/2011; · 2.83 Impact Factor
  • Yu Gong, Chuanfan Ding, Mingfei Zhou
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    ABSTRACT: The reactions of yttrium and lanthanum atoms with O(2) have been reinvestigated using matrix isolation infrared spectroscopy and theoretical calculations. The ground-state yttrium and lanthanum atoms react with O(2) to produce the inserted yttrium and lanthanum dioxide molecules as the initial products. The yttrium dioxide molecule interacts spontaneously with additional O(2) molecules to form the oxygen-rich OY(eta(2)-O(3)) complex and possibly the (eta(2)-O(2))Y(eta(2)-O(3))(2) complexes upon sample annealing, which can be regarded as the side-on bonded yttrium monoxide ozonide complex and the superoxo yttrium bisozonide complex, respectively. Visible irradiation induces the isomerization of the OY(eta(2)-O(3)) complex to the superoxo yttrium peroxide Y(eta(2)-O(2))(2) isomer, in which both the superoxo and peroxo ligands are side-on bonded to the yttrium center. The lanthanum dioxide molecule reacts with additional O(2) molecules to form the lanthanum dioxide-dioxygen complex with planar C(2v) symmetry, which rearranges to the lanthanum monoxide ozonide complex, OLa(eta(2)-O(3)), under near-infrared excitation.
    The Journal of Physical Chemistry A 08/2009; 113(30):8569-76. · 2.77 Impact Factor
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    ABSTRACT: We report the numerical investigations of quadrupole mass filters concerning stability islands created by auxiliary radio frequency (RF) voltage with high and low frequencies near q = 0.9. The islands are located along the q axis near boundary value q = 0.908 with a low a parameter. The analysis is based upon the matrix method for stability diagram calculations and ion trajectory numerical simulation. The trajectory of ion motions is generated using Runge-Kutta-Nystrom-Dormand-Prince (RK-N-DP) order integration. The ion source model with Gaussian distribution of initial positions and transverse velocities is used. In RF-only operation mode, a resolution power of about R(0.1) = 600 without peak tails is achieved with a separation time of about 50 RF cycles. Relatively high resolution power of about 2000-3000 is observed in DC+RF separation mode with a low frequency auxiliary RF signal. The boundaries of stability diagram for additional RF voltage with high frequency are strongly diffused until the separation time is increased up to n = 300 RF cycles. The strong influence of phase shifts between main drive RF voltage and small auxiliary RF voltage on transmission is also examined. In DC + RF mode, the period of transmission varies with phase shift of pi or one period of the main drive RF voltage; and in RF-only mode this period is pi/2.
    European Journal of Mass Spectrometry 01/2009; 15(6):673-9. · 1.26 Impact Factor
  • Yu Gong, Chuanfan Ding, Mingfei Zhou
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    ABSTRACT: The reactions of scandium atoms and O(2) have been reinvestigated using matrix isolation infrared spectroscopy and density functional theory calculations. A series of new oxygen-rich scandium oxide/dioxygen complexes were prepared and characterized. The ground state scandium atoms react with dioxygen to form OSc(eta(2)-O(3)), a side-on bonded scandium monoxide-ozonide complex. The OSc(eta(2)-O(3)) complex rearranges to a more stable Sc(eta(2)-O(2))(2) isomer under visible light irradiation, which is characterized to be a side-on bonded superoxo scandium peroxide complex. The homoleptic trisuperoxo scandium complex, Sc(eta(2)-O(2))(3), and the superoxo scandium bisozonide complex, (eta(2)-O(2))Sc(eta(2)-O(3))(2), are also formed upon sample annealing. The Sc(eta(2)-O(2))(3) complex is determined to have a D(3h) symmetry with three equivalent side-on bonded superoxo ligands around the scandium atom. The (eta(2)-O(2))Sc(eta(2)-O(3))(2) complex has a C(2) symmetry with two equivalent side-on bonded O3 ligands and one side-on bonded superoxo ligand.
    The Journal of Physical Chemistry A 12/2007; 111(45):11572-8. · 2.77 Impact Factor
  • Wenbo Yu, Zijing Lin, Chuanfan Ding
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    ABSTRACT: The electronic structures and the halogen inductive effects on the acetate anion were investigated in XCH2COO- (X=F,Cl,Br) by photoelectron spectroscopy (PES) and ab initio calculations. The PES spectra indicated that the electron binding energies increased in the order of F<Cl<Br, contradictory to the known electron affinities of the halogen atoms. The measured adiabatic detachment energies (ADEs) are 3.80, 3.93, and 3.97 eV and the vertical detachment energies (VDEs) are 3.96, 4.10, and 4.13 eV for the F-, Cl-, and Br-substituted species, respectively. Structures of these anions and their neutral species were obtained by full geometry optimizations at the CCSD(T)/aug-cc-pVDZ level of theory, and final energies were calculated at the CCSD(T)/aug-cc-pVTZ level. The calculated ADEs (3.76, 3.88, and 3.91 eV for F, Cl, Br, respectively) and VDEs (4.14, 4.29, and 4.32 eV, respectively) are in good agreement with the corresponding experimental results. Theoretical analysis shows that the increase of ADE/VDE from F to Cl to Br is related to that the matching of the p orbital energy of X with the COO- group is better for Br than that of Cl and F. For comparison, additional calculations were carried out to include halogen substituted ethanol, XCH2CH2OH. Similar trend on electron binding energies was also found. In contrast, the ionization potentials (IPs) of both XCH2COOH and XCH2CH2OH decrease in the order of F>Cl>Br. These systematic changes of detachment energy and IPs were explained by examining the charge redistributions upon detaching electrons.
    The Journal of Chemical Physics 04/2007; 126(11):114301. · 3.12 Impact Factor
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    ABSTRACT: Linear quadrupoles with added hexapole fields are described. The shifts in ion oscillation frequency caused by the addition of a hexapole field are calculated within the effective potential model. Methods to construct linear quadrupoles with added hexapole fields with exact electrode geometries and with round rods are discussed. A quadrupole with added hexapole field can be constructed with round rods by rotating two rods (say the y rods) towards an x rod. Computer simulations are used to investigate the possibility of mass analysis with quadrupoles with added hexapole fields. We find that a quadrupole with an added hexapole field in the range 2-12% can provide mass analysis provided the dc is applied with the correct polarity and value. When a rod set is constructed with round rods, other multipoles in the potential degrade the peak shape, resolution and transmission. The largest of these after the quadrupole and hexapole are a dipole and octopole term. With round rod sets, the peak shape can be improved by using different diameters for the x and y rod pairs to minimize the octopole term in the potential and by injecting ions at the field center where the dipole term is zero. Calculations of the boundaries of the stability diagram for this case show the boundaries move out, relative to those of a pure quadrupole field, but remain sharp.
    Journal of the American Society for Mass Spectrometry 09/2006; 17(8):1063-73. · 3.59 Impact Factor
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    ABSTRACT: The combination of matrix isolation infrared spectroscopic and quantum chemical calculation results provide strong evidence that scandium and yttrium monoxide cations, ScO+ and YO+, coordinate multiple noble gas atoms in forming noble gas complexes. The results showed that ScO+ coordinates five Ar, Kr, or Xe atoms, and YO+ coordinates six Ar or Kr and five Xe atoms in solid noble gas matrixes. Hence, the ScO+ and YO+ cations trapped in solid noble gas matrixes should be regarded as the [ScO(Ng)5]+ (Ng = Ar, Kr, or Xe), [YO(Ng)6]+ (Ng = Ar or Kr) or [YO(Xe)5]+ complexes. Experiments with dilute krypton or xenon in argon or krypton in xenon produced new IR bands, which are due to the stepwise formation of the [ScO(Ar)(5-n)(Kr)n]+, [ScO(Kr)(5-n)(Xe)n]+ (n = 1-5), [YO(Ar)(6-n)(Kr)n]+ (n = 1-6), and [YO(Ar)(6-n)(Xe)n]+ (n = 1-4) complexes.
    The Journal of Physical Chemistry A 01/2006; 109(51):11765-70. · 2.77 Impact Factor
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    ABSTRACT: Modeling of ion motion and experimental investigations of ion excitation in a linear quadrupole trap with a 4% added octopole field are described. The results are compared with those obtained with a conventional round rod set. Motion in the effective potential of the rod set can explain many of the observed phenomena. The frequencies of ion oscillation in the x and y directions shift with amplitude in opposite directions as the amplitudes of oscillation increase. Excitation profiles for ion fragmentation become asymmetric and in some cases show bistable behavior where the amplitude of oscillation suddenly jumps between high and low values with very small changes in excitation frequency. Experiments show these effects. Ions are injected into a linear trap, stored, isolated, excited for MS/MS, and then mass analyzed in a time-of-flight mass analyzer. Frequency shifts between the x and y motions are observed, and in some cases asymmetric excitation profiles and bistable behavior are observed. Higher MS/MS efficiencies are expected when an octopole field is added. MS/MS efficiencies (N(2) collision gas) have been measured for a conventional quadrupole rod set and a linear ion trap with a 4% added octopole field. Efficiencies are chemical compound dependent, but when an octopole field is added, efficiencies can be substantially higher than with a conventional rod set, particularly at pressures of 1.4 x 10(-4) torr or less.
    Journal of the American Society for Mass Spectrometry 07/2005; 16(6):835-49. · 3.59 Impact Factor
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    ABSTRACT: Scandium monoxide-dinitrogen complexes-OSc(N2), OScNN, and OScNN+-have been prepared by the reactions of laser-evaporated scandium monoxide with N2 or scandium atoms with N2O in solid argon. The ground-state scandium monoxide molecule reacted with N2 to form the side-bonded OSc(N2) complex spontaneously on annealing. This complex rearranged to the end-on bonded OScNN complex upon UV irradiation. Both the OSc(N2) and OScNN complexes in solid argon can be assigned to have 2A' ' electronic ground state with Cs symmetry arising from the 2Delta first excited-state ScO. The neutral complexes can also be photoionized to the OScNN+ cation complex upon UV irradiation.
    The Journal of Physical Chemistry A 07/2005; 109(23):5079-84. · 2.77 Impact Factor
  • Chuanfan Ding, N V Konenkov, D J Douglas
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    ABSTRACT: The performance of quadrupole mass filters with added octopole fields in the range 2.0-4.0% has been investigated. The added fields are much greater than those normally added to conventional rod sets by mechanical tolerances or construction errors. Quadrupole rod sets with added octopole fields were constructed with round rods by making one pair of rods greater in diameter than the other pair. For positive ions, resolution at half height of only about 200 is possible if the negative direct current (dc) output of the quadrupole power supply is connected to the smaller rods. If the positive dc output of the quadrupole power supply is connected to the smaller rods, the resolution improves dramatically; a resolution at half height of 5800 has been observed with a rod set with 2.6% added octopole field. For negative ions the best resolution is obtained with the polarity of the dc reversed, i.e. with the negative dc applied to the smaller rods. These findings are unexpected in view of the literature that argues that to obtain high mass resolution with quadrupole mass filters, higher order multipoles must be kept as small as possible. Numerical simulations of peak shapes agree qualitatively with experiments. Simulation of the boundaries of the first stability region for positive ions shows that when the positive dc is applied to the smaller rods, the addition of a 2.0% octopole field causes the boundaries to shift slightly but the boundaries are well defined, and the tip of the stability region remains sharp. When the positive dc is applied to the larger rods, the boundaries of the stability region move out and become diffuse. For instruments that require a rod set that can be used both as a linear trap and a mass filter, these rod sets may offer improved trap performance while still being capable of providing conventional mass analysis.
    Rapid Communications in Mass Spectrometry 02/2003; 17(22):2495-502. · 2.51 Impact Factor
  • Dunmin Mao, Chuanfan Ding, D J Douglas
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    ABSTRACT: The hydrogen/deuterium (H/D) exchange of gas-phase ions of holo- and apo-myoglobin has been studied by confining the ions in a linear quadrupole ion trap with D(2)O or CD(3)OD at a pressure of several mTorr. Apo-myoglobin ions were formed by collision-induced dissociation of holo-myoglobin ions between the orifice and skimmer of the ion sampling system. The exchange takes place on a time scale of seconds. Earlier cross section measurements have shown that holo-myoglobin ions can have more compact structures than apo-myoglobin. Despite this, both holo-myoglobin and apo-myoglobin in charge states +8 to +14 are found to exchange nearly the same number of hydrogens (ca. 103) in 4 s. It is possible the ions fold or unfold to new conformations on the much longer time scale of the exchange experiment compared with the cross section measurements.
    Rapid Communications in Mass Spectrometry 02/2002; 16(20):1941-5. · 2.51 Impact Factor
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    ABSTRACT: An apparatus based on collinear tandem time-of-flight mass spectrometer has been designed for the measurement of infrared photodissociation spectroscopy of mass-selected ions in the gas phase. The ions from a pulsed laser vaporization supersonic ion source are skimmed and mass separated by a Wiley-McLaren time-of-flight mass spectrometer. The ion of interest is mass selected, decelerated and dissociated by a tunable IR laser. The fragment and parent ions are reaccelerated and mass analyzed by the second time-of-flight mass spectrometer. A simple new assembly integrated with mass gate, deceleration and reacceleration ion optics was designed, which allows us to measure the infrared spectra of mass selected ions with high sensitivity and easy timing synchronization.
    Science China-Chemistry · 1.33 Impact Factor

Publication Stats

103 Citations
48.11 Total Impact Points

Institutions

  • 2005–2014
    • Fudan University
      • Department of Chemistry
      Shanghai, Shanghai Shi, China
  • 2002–2012
    • University of British Columbia - Vancouver
      • Department of Chemistry
      Vancouver, British Columbia, Canada
  • 2007
    • University of Science and Technology of China
      • Department of Physics
      Hefei, Anhui Sheng, China
  • 2006
    • Ryazan State Pedagogical University
      Riazan, Rjazan, Russia