@article{VillatoroWeberZuehlkeetal.2019,
  author    = {Villatoro, Jos{\´e} Andr{\´e}s and Weber, M. and Z{\"u}hlke, Martin and Lehmann, A. and Zenichowski, Karl and Riebe, Daniel and Beitz, Toralf and L{\"o}hmannsr{\"o}ben, Hans-Gerd and Kreuzer, O.},
  title     = {Structural characterization of synthetic peptides using electrospray ion mobility spectrometry and molecular dynamics simulations},
  series = {International Journal of Mass Spectrometry},
  volume    = {436},
  journal   = {International Journal of Mass Spectrometry},
  publisher = {Elsevier},
  address   = {Amsterdam},
  issn      = {1387-3806},
  doi       = {10.1016/j.ijms.2018.10.036},
  pages     = {108 -- 117},
  year      = {2019},
  abstract  = {Electrospray ionization-ion mobility spectrometry was employed for the determination of collision cross sections (CCS) of 25 synthetically produced peptides in the mass range between 540-3310 Da. The experimental measurement of the CCS is complemented by their calculation applying two different methods. One prediction method is the intrinsic size parameter (ISP) method developed by the Clemmer group. The second new method is based on the evaluation of molecular dynamics (MD) simulation trajectories as a whole, resulting in a single, averaged collision cross-section value for a given peptide in the gas phase. A high temperature MD simulation is run in order to scan through the whole conformational space. The lower temperature conformational distribution is obtained through thermodynamic reweighting. In the first part, various correlations, e.g. CCS vs. mass and inverse mobility vs. m/z correlations, are presented. Differences in CCS between peptides are also discussed in terms of their respective mass and m/z differences, as well as their respective structures. In the second part, measured and calculated CCS are compared. The agreement between the prediction results and the experimental values is in the same range for both calculation methods. While the calculation effort of the ISP method is much lower, the MD method comprises several tools providing deeper insights into the conformations of peptides. Advantages and limitations of both methods are discussed. Based on the separation of two pairs of linear and cyclic peptides of virtually the same mass, the influence of the structure on the cross sections is discussed. The shift in cross section differences and peak shape after transition from the linear to the cyclic peptide can be well understood by applying different MD tools, e.g. the root-mean-square deviation (RMSD) and the root mean square fluctuation (RMSF). (C) 2018 Elsevier B.V. All rights reserved.},
  language  = {en}
}
@article{HermanussenLiebermanSchoenfeldJanewaetal.2012,
  author    = {Hermanussen, Michael and Lieberman, L. S. and Sch{\"o}nfeld Janewa, U. and Scheffler, Christiane and Ghosh, A. and Bogin, Barry and Godina, E. and Kaczmarek, M. and El-Shabrawi, M. and Salama, E. E. and R{\"u}hli, F. J. and Staub, K. and Woitek, U. and Blaha, Pawel and vanBuurren, S. and Lehmann, A. and Satake, T. and Thodberg, H. H. and Jopp, E. and Kirchengast, S. and Tutkuviene, J. and McIntyre, M. H. and Wittwer-Backofen, U. and Boldsen, J. L. and Martin, D. D. and Meier, J.},
  title     = {Diversity in auxology: between theory and practice Proceedings of the 18th Aschauer Soiree, 13th November 2010},
  issn      = {0003-5548},
  year      = {2012},
  language  = {en}
}
@article{HermanussenLiebermanJanewaetal.2012,
  author    = {Hermanussen, Michael and Lieberman, Leslie Su and Janewa, V. Schoenfeld and Scheffler, Christiane and Ghosh, Arunava and Bogin, Barry and Godina, Elena and Kaczmarek, M. and El-Shabrawi, M. and Salama, E. E. and R{\"u}hli, Frank J. and Staub, Kaspar and Woitek, U. and Blaha, Pawel and Aßmann, Christian and van Buuren, Stef and Lehmann, A. and Satake, T. and Thodberg, H. H. and Jopp, E. and Kirchengast, S. and Tutkuviene, J. and McIntyre, M. H. and Wittwer-Backofen, U. and Boldsen, Jesper L. and Martin, D. D. and Meier, J.},
  title     = {Diversity in auxology between theory and practice},
  series = {Journal of biological and clinical anthropology : Anthropologischer Anzeiger ; Mitteilungsorgan der Gesellschaft f{\"u}r Anthropologie},
  volume    = {69},
  journal   = {Journal of biological and clinical anthropology : Anthropologischer Anzeiger ; Mitteilungsorgan der Gesellschaft f{\"u}r Anthropologie},
  number    = {2},
  publisher = {Schweizerbart},
  address   = {Stuttgart},
  issn      = {0003-5548},
  doi       = {10.1127/0003-5548/2012/0133},
  pages     = {159 -- 174},
  year      = {2012},
  abstract  = {Auxology has developed from mere describing child and adolescent growth into a vivid and interdisciplinary research area encompassing human biologists, physicians, social scientists, economists and biostatisticians. The meeting illustrated the diversity in auxology, with the various social, medical, biological and biostatistical aspects in studies on child growth and development.},
  language  = {en}
}