Klaus R. Liedl

Anna Sophia Kamenik, Msc


Theoretical Chemistry
Faculty of Chemistry and Pharmacy
Center for Molecular Biosciences
Leopold-Franzens-University Innsbruck
Anna Sophia Kamenik


Innrain 80/82, A-6020 Innsbruck, Austria


  • conventional and enhanced molecular dynamics simulation
  • constant pH molecular dynamics simulation
  • molecular docking & structure-based drug design


Master of Science, Chemistry, University of Innsbruck (2016)
Bachelor of Science, Chemistry, University of Innsbruck (2014)

Reasearch Visits

Lab of Brian K. Shoichet, UCSF, 06/2018-09/2018

Lab of Brian K. Shoichet, UCSF, 05/2017

Lab of Brian K. Shoichet, UCSF, 03/2016-06/2016


"Peptidic Macrocycles-Conformational Sampling and Thermodynamic Characterization"
Journal of chemical information and modeling 58 (5), 982-992

"Conformational Flexibility Differentiates Naturally Occurring Bet v 1 Isoforms"
International Journal of Molecular Sciences 18 (6), 1192

"Structure of the Major Apple Allergen Mal d 1"
Journal of agricultural and food chemistry 65 (8), 1606-1612

"Localization of Millisecond Dynamics: Dihedral Entropy from Accelerated MD"
Journal of Chemical Theory and Computation 2016 12 (8), 3449-3455


"Local Unfolding and Proteolytic Susceptibility"
Gordon Research Seminar on Protein Folding Dynamics, Galveston, January 2018

"Computer Simulations in Drug Design"
Life & Health Science Cluster Tirol, Innsbruck, February 2017

"Applications of Accelerated MD Simulations in Drug Design"
Boehringer-Ingelheim Inc., Biberach (DE), March 2017

"Need for speed: Exceeding Sampling Limits with Accelerated MD"
Boehringer-Ingelheim Inc., Biberach (DE), December 2015



Marietta Blau Scholarship, 06/2018-04/2019
Marshall Plan Scholarship, 03/2016-06/2016
KWA Scholarship of the University of Innsbruck, 03/2016-06/2016