A new algorithm to characterise the degree of concaveness of a molecular surface relevant in ion mobility spectrometry

Molecular Physics

Volumn 113, Issue 15-16, 2015, Pages 2344-2349

  Wyttenbach, Thomas ^a   Bleiholder, Christian ^b   Anderson, Stanley E ^a   Bowers, Michael T ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b FLORIDA STATE UNIVERSITY   (United States)

Author keywords

cross section; ion mobility; molecular structure; projected superposition approximation (PSA)

Indexed keywords

APPROXIMATION ALGORITHMS; MOLECULAR STRUCTURE; SPECTROMETRY;

ACCURATE CALCULATIONS; CROSS SECTION; ION MOBILITY; ION MOBILITY SPECTROMETRY; MINIMAL SURFACES; MOLECULAR SURFACE AREA; MOLECULAR SURFACES; SUPERPOSITION APPROXIMATION;

IONS;

EID: 84941259718     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2015.1042935     Document Type: Article

References (35)

1. D. E. Clemmer and M. F. Jarrold, J. Mass Spectrom. 32, 577 (1997).
2. T. Wyttenbach andM. T. Bowers, Top. Curr. Chem. 225, 207 (2003).
3. C. L. Wilkins and S. Trimpins, Ion Mobility Spectrometry-Mass Spectrometry (CRC Press, Boca Raton, FL, 2011).
4. R. A. Millikan, Phys. Rev. 22, 1 (1923).
5. C. J. Hogan and J. F. de laMora, J. Am. Soc. Mass Spectrom. 22, 158 (2011).
6. C. J. Hogan, B. T. Ruotolo, C. V. Robinson and J. F. de laMora, J. Phys. Chem. B 115, 3614 (2011).
7. P. Langevin, Ann. Chim. Phys. (8th ser. ) 5, 245 (1905).
8. T. Wyttenbach, C. Bleiholder, and M. T. Bowers, Anal. Chem. 85, 2191 (2013).
9. E. A. Mason and E. W. McDaniel, Transport Properties of Ions in Gases (Wiley, New York, 1988).
10. M. F. Mesleh, J. M. Hunter, A. A. Shvartsburg, G. C. Schatz, and M. F. Jarrold, J. Phys. Chem. 100, 16082 (1996).
11. Y. Alexeev, D. G. Fedorov, and A. A. Shvartsburg, J. Phys. Chem. A 118, 6763 (2014).
12. A. A. Shvartsburg and M. F. Jarrold, Chem. Phys. Lett. 261, 86 (1996).
13. A. A. Shvartsburg, B. Liu, M. F. Jarrold, and K. M. Ho, J. Chem. Phys. 112, 4517 (2000).
14. A. A. Shvartsburg, B. Liu, K. W. M. Siu, and K. M. Ho, J. Phys. Chem. A 104, 6152 (2000).
15. C. Bleiholder, T. Wyttenbach, and M. T. Bowers, Int. J. Mass Spectrom. 308, 1 (2011).
16. C. Bleiholder, S. Contreras, T. D. Do, and M. T. Bowers, Int. J. Mass Spectrom. 345, 89 (2013).
17. S. E. Anderson, C. Bleiholder, E. R. Brocker, P. J. Stang, and M. T. Bowers, Int. J. Mass Spectrom. 330, 78 (2012).
18. C. Bleiholder, S. Contreras, and M. T. Bowers, Int. J. Mass Spectrom. 354, 275 (2013).
19. M. Goldstein, L. Zmiri, E. Segev, T. Wyttenbach, and R. B. Gerber, Int. J. Mass Spectrom. 367, 10 (2014).
20. HyperChem Professional 8.0. 10, Hypercube, Inc., Gainesville, FL.
21. N. L. Scott, Y. Xu, G. Z. Shen, D. A. Vuletich, C. J. Falzone, Z. K. Li, M. Ludwig, M. P. Pond, M. R. Preimesberger, D. A. Bryant, and J. T. J. Lecomte, Biochemistry 49, 7000 (2010).
22. H. M. Berman, J. Westbrook, Z. Feng, G. Gilliland, T. N. Bhat, H. Weissig, I. N. Shindyalov, and P. E. Bourne, Nucleic Acids Res. 28, 235 (2000).
23. W. Humphrey, A. Dalke, and K. Schulten, J. Mol. Graphics 14, 33 (1996).
24. C. Bleiholder, N. R. Johnson, S. Contreras, T. Wyttenbach, and M. T. Bowers, Anal. Chem. (in press).
25. C. Bleiholder and M. T. Bowers (University of California Santa Barbara, Santa Barbara, 2015) 〈http://luschka. bic. ucsb. edu:8080/WebPSA〉
26. H. Edelsbrunner, Discrete Comput. Geom. 13, 415 (1995).
27. M. F. Sanner, A. J. Olson, and J. C. Spehner, Biopolymers 38, 305 (1996).
28. J. A. Wilson, A. Bender, T. Kaya, and P. A. Clemons, J. Chem. Inf. Model. 49, 2231 (2009).
29. B. Lee and F. M. Richards, J. Mol. Biol. 55, 379 (1971).
30. C. B. Barber, D. P. Dobkin, and H. Huhdanpaa, ACM T. Math. Software 22, 469 (1996).
31. J. B. Fenn, Angew. Chem. Int. Edit. 42, 3871 (2003).
32. K. Breuker and F. W. McLafferty, Proc. Natl. Acad. Sci. USA 105, 18145 (2008).
33. T. Wyttenbach and M. T. Bowers, J. Phys. Chem. B 115, 12266 (2011).
34. S. L. Koeniger and D. E. Clemmer, J. Am. Soc. Mass Spectrom. 18, 322 (2007).
35. S. L. Koeniger, S. I. Merenbloom, S. Sevugarajan, and D. E. Clemmer, J. Am. Chem. Soc. 128, 11713 (2006).