Computational Solutions in the Life Sciences: The Importance of Molecular Flexibility

FAU-externes Projekt

Details zum Projekt

Prof. Dr. Ana-Suncana Smith

Beteiligte FAU-Organisationseinheiten:
Professur für Theoretische Physik

Mittelgeber: FWF. Der Wissenschaftsfonds (Croatian Science Foundation)
Akronym: CompSols-MolFlex
Projektstart: 15.07.2014
Projektende: 14.07.2018

Abstract (fachliche Beschreibung):

Molecular flexibility controls a number of key processes ranging from protein folding to the design of advanced materials. However, the detailed understanding of its impact on a given process is poorly understood. Direct investigation of this phenomenon by experimental means, is a challenging endeavour, as the microscopic details are frequently hidden from macroscopic observations. Computational simulations, on the other hand, provide detailed information regarding molecular dynamics and flexibility. The theoretical approach is thus crucial in both understanding the experimental results and in expanding the underlying conceptual framework. The present project proposes to utilize state-of-the-art computational techniques to address the importance of molecular flexibility across a range of carefully selected examples from the life sciences. The examples, which can be classified under the headings: (i) peptides and spectroscopy, (ii) protein flexibility, and (iii) enzyme related transformations, have been chosen to span multiple time and length scales and thus to highlight the diverse and wide-reaching nature of molecular flexibility. The selected examples exhibit a significant degree complementarity and synergy with one another and are all associated with their own applicative importance in different areas of (bio)chemistry.

Externe Partner

Ruđer Bošković Institute


Fenz, S.F., Bihr, T., Schmidt, D., Merkel, R., Seifert, U., Sengupta, K., & Smith, A.-S. (2017). Membrane fluctuations mediate lateral interaction between cadherin bonds. Nature Physics, 13(9), 906-913.
Brkljaca, Z., Malis, M., Smith, D.M., & Smith, A.-S. (2014). Calculating CD Spectra of Flexible Peptides: An Assessment of TD-DFT Functionals. Journal of Chemical Theory and Computation, 10(8), 3270-3279.

Zuletzt aktualisiert 2018-06-11 um 17:46