Klaus R. Liedl

Dr. Roland G. Huber

Affiliation

Bioinformatics Institute
Biomedical Sciences Institutes
Agency for Science, Technology and Research
Singapore
Roland Huber

Contact

Matrix #07-01
30 Biopolis Street, 138671 Singapore
rghuber@bii.a-star.edu.sg
+66 1234 5678
Skype Contact
LinkedIn Profile

Previous Affiliation

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

Research

Computer Aided Drug Design, comprising:
- Entropy Calculation: Ordering of Water on Biomolecules
- Quantum Chemistry
- Free Energy Calculations
- Molecular Dynamics Simulations
- In-Silico Screening

Research Visits

Lab of William L. Jorgensen, Yale University, 03/2013-10/2013

Modeling Department (PRCB), Hoffman La-Roche Ltd., Basel, 01/2010-03/2010

Honors

DOC Fellowship of the Austrian Academy of Sciences, 2013-2015

Thesis Award of the Platform Scientific Computing, 2011

Young Scientists Grant of the University of Innsbruck, 2010

Monographs

Entropy and Conformational Dynamics in Biomolecular Recognition
PhD Thesis, University of Innsbruck, April 2014.

Entropy Estimation from Molecular Dynamics Ensembles
Diploma Thesis, University of Innsbruck, January 2011.

Publications

"Dynamics Govern Specificity of Protein-Protein Interfaces"
Submitted.

"Independent Metrics for Backbone and Side-chain Flexibility: Different Time Scales in BPTI"
Submitted.

"Heteroaromatic π-stacking Energy Landscapes"
Journal of Chemical Information and Modeling 54 (2014) 1371-1379.

"Local Dynamics Direct Specificity of Effector Caspases"
Proteins: Structure, Function and Bioinformatics 82 (2014) 546-555.

"Substrate-Driven Mapping of the Degradome by Comparison of Sequence Logos"
PLoS Computational Biology 9 (2013) e1003353.

"Interface Dynamics Explain Assembly Dependency of Influenza Neuraminidase Catalytic Activity"
Journal of Biomolecular Structure and Dynamics (2013) ASAP.

"Paramagnetic Relaxation Enhancement NMR: An Emerging Tool to Study Structure and Dynamics of RNA"
ACS Chemical Biology 8 (2013) 2697-2706.

"Entropy from State Probabilities: Hydration Entropy of Cations"
Journal of Physical Chemistry B 117 (2013) 6466-6472

"Reciprocal Regulation of PKA and Rac Signaling"
Proceedings of the National Academy of Sciences of the USA 110 (2013) 8531-8536

"Matrix Isolation Studies of Carbonic Acid - The vapour phase above the β-Polymorph"
Journal of the American Chemical Society 135 (2013) 7732-7737

"Cleavage Entropy as Quantitative Measure of Protease Specificity"
PLoS Computational Biology 9 (2013) e1003007

"Dynamic Regulation of Phenylalaninie Hydroxylase by Simulated Redox Manipulation"
PLoS ONE 7 (2012) e53005

"Porphyrin-LEGO®: synthesis of a hexafullereno-diporphyrin using porphyrins programmed for [4+2]-cycloaddition"
Chemical Communications 48 (2012) 4359-4361

"Side Chain Oxidation Modulates Local Dynamics of Phenylalanine Hydroxylase"
Pteridines 22 (2011) 31-32

Patents

"Peptidic Inhibitor of Signal Transmission from Gαs- to Gαi-coupled Receptor Cascades"
WIPO PCT Application No. PCT/EP2012/074489

Talks

Posters

"Ordering of Water on Biomolecules"
Gordon Research Conference on Computer Aided Drug Design, West Dover, VT, July 2013
Fellow's Meeting of the Austrian Academy of Sciences, Vienna, February 2013

"Probing Aromatic-Heteroaromatic Interactions for Ligand Optimization"
27th Molecular Modeling Workshop, Erlangen, February 2013

"Parametrization of a Coarse-Grained Model for Ceramides"
27th Molecular Modeling Workshop, Erlangen, February 2013

"In silico Identification of Precursors for CYP Profiling Breath Tests"
27th Molecular Modeling Workshop, Erlangen, February 2013

"Hydration Entropy from Molecular Dynamics"
4th LIFESCIENCEmeeting, Igls, Septebmer 2012

"Rational Design of a High-Affinity Riboswitch Aptamer Ligand"
4th LIFESCIENCEmeeting, Igls, Septebmer 2012

"Impact of tetramerization on neuraminidase dynamics and binding site conformations"
International Workshop New Approaches in Drug Design & Discovery, Marburg, March 2012
26th Molecular Modeling Workshop, Erlangen, March 2012
495. Wilhelm und Else Heraeus Seminar, Bad Honeff, January 2012
7th Meeting of Doctoral students from Innsbruck's Medical University and of the Life Science Disciplines of the Leopold-Franzens-University Innsbruck, Innsbruck, November 2011

"Dispersion bound aromatic dimers"
26th Molecular Modeling Workshop, Erlangen, March 2012
4th LIFESCIENCEmeeting, Igls, September 2012

"Entropy as a factor in KIX domain transcription factor association"
26th Molecular Modeling Workshop, Erlangen, March 2012
495. Wilhelm und Else Heraeus Seminar, Bad Honeff, January 2012

"Prediction of NMR Order Parameters from Molecular Dynamics Simulations"
3rd LIFESCIENCEmeeting, Igls, September 2011
7th Meeting of Doctoral students from Innsbruck's Medical University and of the Life Science Disciplines of the Leopold-Franzens-University Innsbruck, Innsbruck, November 2011

"Understanding an Elaborate System - Hydration Patterns, Dispersion Interactions and Binding Free Energies of Factor Xa Ligands"
Gordon Research Conference on Computer Aided Drug Design, West Dover VT, July 2011

"Local Dynamics in Protease Recognition"
27th Molecular Modeling Workshop, Erlangen, February 2013
4th LIFESCIENCEmeeting, Igls, September 2012
26th Molecular Modeling Workshop, Erlangen, March 2012
International Workshop New Approaches in Drug Design & Discovery, Marburg, March 2012
495. Wilhelm und Else Heraeus Seminar, Bad Honeff, January 2012
7th Meeting of Doctoral students from Innsbruck's Medical University and of the Life Science Disciplines of the Leopold-Franzens-University Innsbruck, Innsbruck, November 2011
Gordon Research Conference on Computer Aided Drug Design, West Dover VT, 07/2011

"Shape and Dynamics of Transcription Factor Binding Sites"
25th Molecular Modeling Workshop, Erlangen, April 2011

"From Ensembles to Entropy - A Thermostatistical Approach"
2nd LIFESCIENCEMeeting, Igls, September 2010
MipTec 2010, Basel, September 2010

"Shape and Dynamics of Transcription Factor Binding Sites"
2nd LIFESCIENCEMeeting, Igls, September 2010
MipTec 2010, Basel, September 2010

"Entropy Spaces from MD Ensembles"
ISQBP President's Meeting, Cetraro, June 2010

"Sequence-Dependent Shape and Dynamics of DNA"
ISQBP President's Meeting, Cetraro, June 2010

© 2007 krl&gu