Klaus R. Liedl

Michael Schauperl

Affiliation

Theoretical Chemistry
Faculty of Chemistry and Pharmacy
Center for Molecular Biosciences Innsbruck
Leopold-Franzens-University Innsbruck
Michael Schauperl

Contact

CCB - Center for Chemistry and Biomedicine
Innrain 80/82, A-6020 Innsbruck, Austria
Michael.Schauperl@uibk.ac.at
+43 (512) 507 57172
LinkedIn Profile

Research

Polarizable Multipole Force Fields
Entropy Calculations
Water Ordering around Biomolecules
Ice Nucleation
Molecularly Imprinted Polymers
Solid State Quantum Chemistry

Education

Bachelor of Chemistry (graduation 2011)
Bachelor of Physics ( graduation 2013)
Master of Chemistry (graduation 2013)
Bachelor of Economics (graduation 2016)
PhD Chemistry (graduation 2017)

Student
Exchange

Department of Chemistry
University College London
2012-2013

Publications

"Ag[B(SO4)2] Synthesis, crystal structure, and characterization of the first precious metal borosulfate"
Eur. J. Inorg. Chem., 2017, accepted.

"Perspectives on the Future of Ice Nucleation Research: Research Needs and Unanswered Questions Identified from Two International Workshops"
Atmosphere, 2017, accepted.

"Binding Pose Flip Explained via Enthalpic and Entropic Contributions"
J. Chem. Inf. Model., 2017, 57(2), 345-354.

"High-pressure synthesis and crystal structure of In3B5O12"
Z. Naturforsch. B, 1027, 72(1), 69-76.

"Orthorhombic HP-REOF (RE= Pr, Nd, Sm-Gd) High-Pressure Syntheses and Single-Crystal Structures (RE= Nd, Sm, Eu)"
Z. anorg. allg. Chem., 2016, (20), 1134-1142.

"Enthalpic and Entropic Contributions to Hydrophobicity"
J. Chem. Theory Comput., 2016, 12(9), 4600-4610.

"Protease Inhibitors in View of Peptide Substrate Databases"
J. Chem. Inf. Model., 2016, 56(6), 1228-35.

"New High-Pressure Gallium Borate Ga2B3O7(OH) with Photocatalytic Activity"
Inorg. Chem., 2016, 55(2), 676-681

"Quantitative Correlation of Conformational Binding Enthalpy with Substrate Specificity of Serine Proteases"
J. Phys. Chem. B, 2016, 120(2), 299-308.

"Characterizing protease specificity: how many substrates do we need?"
PLoS One, 2015, 10(11), e0142658.

"Synthesis and Characterization of a Disordered Variant of KB5O7(OH)2"
Z. Naturforsch. B, 2015, 70(9), 649-658.

"High-Pressure Synthesis of Cd(NH3))2[B3O5(NH3)]2 : Pioneering the Way to the Substance Class of Ammine Borates"
Angew. Chem., Int. Ed., 2015, 54(21), 6360-6363.

"Structure, Thermal Behavior, and Vibrational Spectroscopy of the Silver Borate AgB3O5"
Eur. J. Inorg. Chem., 2015, 2015(3), 527-533.

"Ice nucleation by water-soluble macromolecules"
Atmos. Chem. Phys. 2015, 15(8), 4077-4091.

"Probing the Structural and Binding Mechanism Heterogeneity of Molecularly Imprinted Polymers"
J. Phys. Chem. B, 2015, 119(2), 563-571.

Talks

"Explaining the Recognition Process of Ice Binding Proteins"
ISQBP President's Meeting 2016, Bergen (NO), June 2016.

"Explaining the Recognition Process of Ice Binding Proteins"
6th CMBI - Center for Molecular Biosciences Innsbruck - Meeting, University of Innsbruck, Gnadenwald (AT), March 2016

"Ice Binding Proteins"
3rd Winterschool & Retreat of the Doctoral School DK+CIM - Computational Interdisciplinary Modelling, University Center Obergurgl, Obergurgl (AT), December 2015

"Ice Binding Proteins"
Boehringer-Ingelheim Inc., Biberach (DE), December 2015

"Antifreezing Protein Dynamics with Polarizable Force Fields"
Austrian High Performance Computing Meeting, University Center Obergurgl, Obergurgl (AT), March 2015

"Polarizable Force Fields Improve Models of Ice Nucleation"
ESF Workshop on Atmospheric Ice Nucleation, Technical University Vienna, Vienna (AT), April 2014

Posters

"Hydration Properties of Ice Binding Proteins."
1st Life Science Innsbruck PhD Symposium 2016, Innsbruck (AT), March 2016.

"Ice Binding Proteins."
3rd Winterschool & Retreat of the Doctoral School DK+CIM - Computational Interdisciplinary Modelling, University Center Obergurgl, Obergurgl (AT), December 2015

"Antifreezing Protein Dynamics with Polarizable Multipole Force Fields."
16th Austrian Chemistry Days / 16. Österreichische Chemietage, Innsbruck (AT), September 2015

"Quantum Chemical Characterisation of Novel Borates."
MSSC 2015 - Ab initio Modelling in Solid State Chemistry, London (UK), September 2015

"Pressure Gallium Borate Ga2B3O7(OH)."
15th European Conference on Solid State Chemistry (ECSSC 15), Wien (AT), August 2015

"Antifreezing Protein Dynamics with Polarizable Multipole Force Fields."
10th Meeting of Life Science PhD Students of Innsbruck, Innsbruck (AT), November 2015

"Protein Dynamics with Polarizable Multipole Force Fields."
6th Life Science Meeting Innsbruck 2014, Innsbruck (AT), 24.09.2014
Innsbruck, September 2013

"Hydration Properties with Polarizable Multipole Force Fields"
28th Molecular Modeling Workshop, Erlangen (DE), March 2014

"Molecularly Imprinted Polymers: potentially synthetic antibodies"
5th ÖGMBT Annual Meeting: Meeting of the Austrian Association of Molecular Life Sciences and Biotechnology, Innsbruck (AT), September 2013