Klaus R. Liedl
Orcid: 0000-0002-0985-2299
According to our database1,
Klaus R. Liedl
authored at least 44 papers
between 1996 and 2023.
Collaborative distances:
Collaborative distances:
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Bibliography
2023
Addressing Challenges of Macrocyclic Conformational Sampling in Polar and Apolar Solvents: Lessons for Chameleonicity.
J. Chem. Inf. Model., November, 2023
PEP-Patch: Electrostatics in Protein-Protein Recognition, Specificity, and Antibody Developability.
J. Chem. Inf. Model., November, 2023
J. Comput. Aided Mol. Des., 2023
2022
Explicit solvation thermodynamics in ionic solution: extending grid inhomogeneous solvation theory to solvation free energy of salt-water mixtures.
J. Comput. Aided Mol. Des., 2022
2021
pyPolyBuilder: Automated Preparation of Molecular Topologies and Initial Configurations for Molecular Dynamics Simulations of Arbitrary Supramolecules.
J. Chem. Inf. Model., 2021
X-Entropy: A Parallelized Kernel Density Estimator with Automated Bandwidth Selection to Calculate Entropy.
J. Chem. Inf. Model., 2021
2020
J. Chem. Inf. Model., 2020
Solvation Thermodynamics in Different Solvents: Water-Chloroform Partition Coefficients from Grid Inhomogeneous Solvation Theory.
J. Chem. Inf. Model., 2020
Macrocycle Cell Permeability Measured by Solvation Free Energies in Polar and Apolar Environments.
J. Chem. Inf. Model., 2020
Catalytic Site pKa Values of Aspartic, Cysteine, and Serine Proteases: Constant pH MD Simulations.
J. Chem. Inf. Model., 2020
2019
Understanding Structure-Activity Relationships for Trypanosomal Cysteine Protease Inhibitors by Simulations and Free Energy Calculations.
J. Chem. Inf. Model., 2019
J. Chem. Inf. Model., 2019
2018
J. Chem. Inf. Model., 2018
2017
J. Chem. Inf. Model., 2017
2016
J. Chem. Inf. Model., 2016
Kinetic barriers in the isomerization of substituted ureas: implications for computer-aided drug design.
J. Comput. Aided Mol. Des., 2016
2015
Strong Nonadditivity as a Key Structure-Activity Relationship Feature: Distinguishing Structural Changes from Assay Artifacts.
J. Chem. Inf. Model., 2015
Matched Peptides: Tuning Matched Molecular Pair Analysis for Biopharmaceutical Applications.
J. Chem. Inf. Model., 2015
2014
J. Cheminformatics, 2014
2013
PLoS Comput. Biol., 2013
PLoS Comput. Biol., 2013
J. Chem. Inf. Model., 2013
J. Chem. Inf. Model., 2013
2012
J. Chem. Inf. Model., 2012
2011
A GRID-Derived Water Network Stabilizes Molecular Dynamics Computer Simulations of a Protease.
J. Chem. Inf. Model., 2011
Minor Groove Binders and Drugs Targeting Proteins Cover Complementary Regions in Chemical Shape Space.
J. Chem. Inf. Model., 2011
Backbone flexibility controls the activity and specificity of a protein-protein interface - specificity in snake venom metalloproteases (SVMPs).
J. Cheminformatics, 2011
Qualitative prediction of blood-brain barrier permeability on a large and refined dataset.
J. Comput. Aided Mol. Des., 2011
2010
One Concept, Three Implementations of 3D Pharmacophore-Based Virtual Screening: Distinct Coverage of Chemical Search Space.
J. Chem. Inf. Model., 2010
2009
Hydrogen-Bonding Patterns of Minor Groove-Binder-DNA Complexes Reveal Criteria for Discovery of New Scaffolds.
J. Chem. Inf. Model., 2009
J. Chem. Inf. Model., 2009
How To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information.
J. Chem. Inf. Model., 2009
2007
J. Chem. Inf. Model., 2007
2003
A QM-MM interface between CHARMM and TURBOMOLE: Implementation and application to systems in bulk phase and biologically active systems.
J. Comput. Chem., 2003
2001
Calculation of sequence-dependent free energies of hydration of dipeptides formed by alanine and glycine.
J. Comput. Chem., 2001
1999
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., 1999
1998
Comparative molecular field analysis of artemisinin derivatives: Ab initio versus semiempirical optimized structures.
J. Comput. Aided Mol. Des., 1998
1996
Different electrostatic descriptors in comparative molecular field analysis: A comparison of molecular electrostatic and coulomb potentials.
J. Comput. Chem., 1996
Bidirectional molecular dynamics: Interpretation in terms of a modern formulation of classical mechanics.
J. Comput. Chem., 1996
Comparative docking studies on ligand binding to the multispecific antibodies IgE-La2 and IgE-Lb4.
J. Comput. Aided Mol. Des., 1996