Klaus R. Liedl

Publication Activity (10 Years)

Years Active: 1996-2023
Publications (10 Years): 18

Top Topics

Human Immunodeficiency Virus

Top Venues

J. Chem. Inf. Model.

J. Comput. Aided Mol. Des.

J. Cheminformatics

PLoS Comput. Biol.

Publications

Xuechen Tang, Janik Kokot, Franz Waibl, Monica L. Fernández-Quintero, Anna S. Kamenik, Klaus R. Liedl
Addressing Challenges of Macrocyclic Conformational Sampling in Polar and Apolar Solvents: Lessons for Chameleonicity. J. Chem. Inf. Model. 63 (22) (2023)
Valentin J. Hoerschinger, Franz Waibl, Nancy D. Pomarici, Johannes R. Loeffler, Charlotte M. Deane, Guy Georges, Hubert Kettenberger, Monica L. Fernández-Quintero, Klaus R. Liedl
PEP-Patch: Electrostatics in Protein-Protein Recognition, Specificity, and Antibody Developability. J. Chem. Inf. Model. 63 (22) (2023)
Nancy D. Pomarici, Franz Waibl, Patrick K. Quoika, Alexander Bujotzek, Guy Georges, Monica L. Fernández-Quintero, Klaus R. Liedl
Structural mechanism of Fab domain dissociation as a measure of interface stability. J. Comput. Aided Mol. Des. 37 (4) (2023)
Franz Waibl, Johannes Kraml, Monica L. Fernández-Quintero, Johannes R. Loeffler, Klaus R. Liedl
Explicit solvation thermodynamics in ionic solution: extending grid inhomogeneous solvation theory to solvation free energy of salt-water mixtures. J. Comput. Aided Mol. Des. 36 (2) (2022)
Johannes Kraml, Florian Hofer, Patrick K. Quoika, Anna S. Kamenik, Klaus R. Liedl
X-Entropy: A Parallelized Kernel Density Estimator with Automated Bandwidth Selection to Calculate Entropy. J. Chem. Inf. Model. 61 (4) (2021)
Mayk C. Ramos, Patrick K. Quoika, Vitor A. C. Horta, Douglas Mota Dias, Elan G. Costa, Jorge Luís Machado do Amaral, Luigi M. Ribeiro, Klaus R. Liedl, Bruno A. C. Horta
pyPolyBuilder: Automated Preparation of Molecular Topologies and Initial Configurations for Molecular Dynamics Simulations of Arbitrary Supramolecules. J. Chem. Inf. Model. 61 (4) (2021)
Florian Hofer, Johannes Kraml, Ursula Kahler, Anna S. Kamenik, Klaus R. Liedl
Catalytic Site pKa Values of Aspartic, Cysteine, and Serine Proteases: Constant pH MD Simulations. J. Chem. Inf. Model. 60 (6) (2020)
Anna S. Kamenik, Johannes Kraml, Florian Hofer, Franz Waibl, Patrick K. Quoika, Ursula Kahler, Michael Schauperl, Klaus R. Liedl
Macrocycle Cell Permeability Measured by Solvation Free Energies in Polar and Apolar Environments. J. Chem. Inf. Model. 60 (7) (2020)
Johannes R. Loeffler, Monica L. Fernández-Quintero, Michael Schauperl, Klaus R. Liedl
STACKED - Solvation Theory of Aromatic Complexes as Key for Estimating Drug Binding. J. Chem. Inf. Model. 60 (4) (2020)
Johannes Kraml, Florian Hofer, Anna S. Kamenik, Franz Waibl, Ursula Kahler, Michael Schauperl, Klaus R. Liedl
Solvation Thermodynamics in Different Solvents: Water-Chloroform Partition Coefficients from Grid Inhomogeneous Solvation Theory. J. Chem. Inf. Model. 60 (8) (2020)
Johannes R. Loeffler, Michael Schauperl, Klaus R. Liedl
Hydration of Aromatic Heterocycles as an Adversary of π-Stacking. J. Chem. Inf. Model. 59 (10) (2019)
Lucianna Helene Santos, Birgit J. Waldner, Julian E. Fuchs, Glaécia A. N. Pereira, Klaus R. Liedl, Ernesto Raúl Caffarena, Rafaela Salgado Ferreira
Understanding Structure-Activity Relationships for Trypanosomal Cysteine Protease Inhibitors by Simulations and Free Energy Calculations. J. Chem. Inf. Model. 59 (1) (2019)
Anna S. Kamenik, Uta F. Lessel, Julian E. Fuchs, Thomas Fox, Klaus R. Liedl
Peptidic Macrocycles - Conformational Sampling and Thermodynamic Characterization. J. Chem. Inf. Model. 58 (5) (2018)
Michael Schauperl, Paul Czodrowski, Julian E. Fuchs, Roland G. Huber, Birgit J. Waldner, Maren Podewitz, Christian Kramer, Klaus R. Liedl
Binding Pose Flip Explained via Enthalpic and Entropic Contributions. J. Chem. Inf. Model. 57 (2) (2017)
Birgit J. Waldner, Julian E. Fuchs, Michael Schauperl, Christian Kramer, Klaus R. Liedl
Protease Inhibitors in View of Peptide Substrate Databases. J. Chem. Inf. Model. 56 (6) (2016)
Johannes R. Loeffler, Emanuel S. R. Ehmki, Julian E. Fuchs, Klaus R. Liedl
Kinetic barriers in the isomerization of substituted ureas: implications for computer-aided drug design. J. Comput. Aided Mol. Des. 30 (5) (2016)
Julian E. Fuchs, Bernd Wellenzohn, Nils Weskamp, Klaus R. Liedl
Matched Peptides: Tuning Matched Molecular Pair Analysis for Biopharmaceutical Applications. J. Chem. Inf. Model. 55 (11) (2015)
Christian Kramer, Julian E. Fuchs, Klaus R. Liedl
Strong Nonadditivity as a Key Structure-Activity Relationship Feature: Distinguishing Structural Changes from Assay Artifacts. J. Chem. Inf. Model. 55 (3) (2015)
Roland G. Huber, Michael A. Margreiter, Julian E. Fuchs, Susanne von Grafenstein, Christofer S. Tautermann, Klaus R. Liedl, Thomas Fox
Heteroaromatic π-Stacking Energy Landscapes. J. Chem. Inf. Model. 54 (5) (2014)
Klaus R. Liedl
Entropy in specificity and thermodynamics of binding. J. Cheminformatics 6 (S-1) (2014)
Christian Kramer, Klaus R. Liedl
Limits to molecular matched-pair analysis: the experimental uncertainty case. J. Cheminformatics 6 (S-1) (2014)
Christian Kramer, Tristan Bereau, Alexander Spinn, Klaus R. Liedl, Peter Gedeck, Markus Meuwly
Deriving Static Atomic Multipoles from the Electrostatic Potential. J. Chem. Inf. Model. 53 (12) (2013)
Julian E. Fuchs, Susanne von Grafenstein, Roland G. Huber, Christian Kramer, Klaus R. Liedl
Substrate-Driven Mapping of the Degradome by Comparison of Sequence Logos. PLoS Comput. Biol. 9 (11) (2013)
Julian E. Fuchs, Klaus R. Liedl
Substrate Sequences Tell Similar Stories as Binding Cavities: Commentary. J. Chem. Inf. Model. 53 (12) (2013)
Julian E. Fuchs, Susanne von Grafenstein, Roland G. Huber, Michael A. Margreiter, Gudrun M. Spitzer, Hannes G. Wallnoefer, Klaus R. Liedl
Cleavage Entropy as Quantitative Measure of Protease Specificity. PLoS Comput. Biol. 9 (4) (2013)
Susanne von Grafenstein, Judit Mihaly-Bison, Gerhard Wolber, Valery N. Bochkov, Klaus R. Liedl, Daniela Schuster
Identification of Novel Liver X Receptor Activators by Structure-Based Modeling. J. Chem. Inf. Model. 52 (5) (2012)
Hannes G. Wallnoefer, Klaus R. Liedl, Thomas Fox
A GRID-Derived Water Network Stabilizes Molecular Dynamics Computer Simulations of a Protease. J. Chem. Inf. Model. 51 (11) (2011)
Julian E. Fuchs, Gudrun M. Spitzer, Ameera Javed, Adam Biela, Christoph Kreutz, Bernd Wellenzohn, Klaus R. Liedl
Minor Groove Binders and Drugs Targeting Proteins Cover Complementary Regions in Chemical Shape Space. J. Chem. Inf. Model. 51 (9) (2011)
Markus Muehlbacher, Gudrun M. Spitzer, Klaus R. Liedl, Johannes Kornhuber
Qualitative prediction of blood-brain barrier permeability on a large and refined dataset. J. Comput. Aided Mol. Des. 25 (12) (2011)
Hannes G. Wallnoefer, Torsten Lingott, José Gutiérrez, Irmgard Merfort, Klaus R. Liedl
Backbone flexibility controls the activity and specificity of a protein-protein interface - specificity in snake venom metalloproteases (SVMPs). J. Cheminformatics 3 (S-1) (2011)
Hannes G. Wallnoefer, Klaus R. Liedl, Thomas Fox
A challenging system: Free energy prediction for factor Xa. J. Comput. Chem. 32 (8) (2011)
Gudrun M. Spitzer, Mathias Heiss, Martina Mangold, Patrick Markt, Johannes Kirchmair, Gerhard Wolber, Klaus R. Liedl
One Concept, Three Implementations of 3D Pharmacophore-Based Virtual Screening: Distinct Coverage of Chemical Search Space. J. Chem. Inf. Model. 50 (7) (2010)
Johannes Kirchmair, Simona Distinto, Patrick Markt, Daniela Schuster, Gudrun M. Spitzer, Klaus R. Liedl, Gerhard Wolber
How To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information. J. Chem. Inf. Model. 49 (3) (2009)
Monika Nocker, Sandra Handschuh, Christofer S. Tautermann, Klaus R. Liedl
Theoretical Prediction of Hydrogen Bond Strength for Use in Molecular Modeling. J. Chem. Inf. Model. 49 (9) (2009)
Gudrun M. Spitzer, Bernd Wellenzohn, Patrick Markt, Johannes Kirchmair, Thierry Langer, Klaus R. Liedl
Hydrogen-Bonding Patterns of Minor Groove-Binder-DNA Complexes Reveal Criteria for Discovery of New Scaffolds. J. Chem. Inf. Model. 49 (4) (2009)
Gudrun M. Spitzer, Bernd Wellenzohn, Christian Laggner, Thierry Langer, Klaus R. Liedl
DNA Minor Groove Pharmacophores Describing Sequence Specific Properties. J. Chem. Inf. Model. 47 (4) (2007)
Christofer S. Tautermann, Andreas F. Voegele, Thomas Loerting, Peter Kaps, Klaus R. Liedl
Extended method for adiabatic mode reordering. J. Comput. Chem. 24 (3) (2003)
Markus J. Loferer, Hannes H. Loeffler, Klaus R. Liedl
A QM-MM interface between CHARMM and TURBOMOLE: Implementation and application to systems in bulk phase and biologically active systems. J. Comput. Chem. 24 (10) (2003)
Hannes H. Loeffler, Christoph A. Sotriffer, Rudolf H. Winger, Klaus R. Liedl, Bernd M. Rode
Calculation of sequence-dependent free energies of hydration of dipeptides formed by alanine and glycine. J. Comput. Chem. 22 (8) (2001)
Raimundo Gargallo, Christoph A. Sotriffer, Klaus R. Liedl, Bernd M. Rode
Application of multivariate data analysis methods to Comparative Molecular Field Analysis (CoMFA) data: Proton affinities and pKa prediction for nucleic acids components. J. Comput. Aided Mol. Des. 13 (6) (1999)
Somsak Tonmunphean, Sirirat Kokpol, Vudhichai Parasuk, Peter Wolschann, Rudolf H. Winger, Klaus R. Liedl, Bernd M. Rode
Comparative molecular field analysis of artemisinin derivatives: Ab initio versus semiempirical optimized structures. J. Comput. Aided Mol. Des. 12 (4) (1998)
Romano T. Kroemer, Peter Hecht, Klaus R. Liedl
Different electrostatic descriptors in comparative molecular field analysis: A comparison of molecular electrostatic and coulomb potentials. J. Comput. Chem. 17 (11) (1996)
Christoph A. Sotriffer, Rudolf H. Winger, Klaus R. Liedl, Bernd M. Rode, Janos M. Varga
Comparative docking studies on ligand binding to the multispecific antibodies IgE-La2 and IgE-Lb4. J. Comput. Aided Mol. Des. 10 (4) (1996)
Teerakiat Kerdcharoen, Klaus R. Liedl, Bernd M. Rode
Bidirectional molecular dynamics: Interpretation in terms of a modern formulation of classical mechanics. J. Comput. Chem. 17 (13) (1996)