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ORCIDKlaus R. Liedl
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Journal Articles
- 2023
[j44]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): 201-215 (2023)- [j43]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): 6964-6971 (2023) - [j42]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): 7107-7123 (2023) - 2022
- [j41]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): 101-116 (2022) - 2021
- [j40]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): 1533-1538 (2021) - [j39]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): 1539-1544 (2021) - 2020
- [j38]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): 2304-2313 (2020) - [j37]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): 3030-3042 (2020) - [j36]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): 3508-3517 (2020) - [j35]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): 3843-3853 (2020) - 2019
- [j34]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): 137-148 (2019) - [j33]Johannes R. Loeffler, Michael Schauperl, Klaus R. Liedl:
Hydration of Aromatic Heterocycles as an Adversary of π-Stacking. J. Chem. Inf. Model. 59(10): 4209-4219 (2019) - 2018
- [j32]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): 982-992 (2018) - 2017
- [j31]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): 345-354 (2017) - 2016
- [j30]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): 391-400 (2016) - [j29]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): 1228-1235 (2016) - 2015
- [j28]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): 483-494 (2015) - [j27]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): 2315-2323 (2015) - 2014
- [j26]Christian Kramer, Klaus R. Liedl:
Limits to molecular matched-pair analysis: the experimental uncertainty case. J. Cheminformatics 6(S-1): 6 (2014) - [j25]Klaus R. Liedl:
Entropy in specificity and thermodynamics of binding. J. Cheminformatics 6(S-1): 8 (2014) - [j24]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): 1371-1379 (2014) - 2013
- [j23]Julian E. Fuchs, Klaus R. Liedl:
Substrate Sequences Tell Similar Stories as Binding Cavities: Commentary. J. Chem. Inf. Model. 53(12): 3115-3116 (2013) - [j22]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): 3410-3417 (2013) - [j21]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) - [j20]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) - 2012
- [j19]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): 1391-1400 (2012) - 2011
- [j18]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): 1095-1106 (2011) - [j17]Hannes G. Wallnoefer, Klaus R. Liedl, Thomas Fox:
A challenging system: Free energy prediction for factor Xa. J. Comput. Chem. 32(8): 1743-1752 (2011) - [j16]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): 22 (2011) - [j15]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): 2223-2232 (2011) - [j14]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): 2860-2867 (2011) - 2010
- [j13]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): 1241-1247 (2010) - 2009
- [j12]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): 678-692 (2009) - [j11]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): 1063-1069 (2009) - [j10]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): 2067-2076 (2009) - 2007
- [j9]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): 1580-1589 (2007) - 2003
- [j8]Christofer S. Tautermann, Andreas F. Voegele, Thomas Loerting, Peter Kaps, Klaus R. Liedl:
Extended method for adiabatic mode reordering. J. Comput. Chem. 24(3): 386-395 (2003) - [j7]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): 1240-1249 (2003) - 2001
- [j6]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): 846-860 (2001) - 1999
- [j5]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): 611-623 (1999) - 1998
- [j4]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): 397-409 (1998) - 1996
- [j3]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): 305-320 (1996) - [j2]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): 1296-1308 (1996) - [j1]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): 1564-1570 (1996)
Coauthor Index
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