Klaus R. Liedl

Research interests

Publications

• Assessing developability early in the discovery process for novel biologics

  mAbs · 2023 · 10.1080/19420862.2023.2171248

• Broadly neutralizing antibodies target a haemagglutinin anchor epitope

  Nature · 2021 · https://doi.org/10.1038/s41586-021-04356-8

• Catalytic Site p K a Values of Aspartic, Cysteine, and Serine Proteases: Constant pH MD Simulations

  Journal of Chemical Information and Modeling · 2020 · 10.1021/acs.jcim.0c00190

• Polyreactive Broadly Neutralizing B cells Are Selected to Provide Defense against Pandemic Threat Influenza Viruses

  Immunity · 2020 · 10.1016/j.immuni.2020.10.005

• Characterizing the Diversity of the CDR-H3 Loop Conformational Ensembles in Relationship to Antibody Binding Properties

  Frontiers in Immunology · 2019 · 10.3389/fimmu.2018.03065

• Molecular dynamics simulation studies of novel β-lactamase inhibitor

  Journal of Molecular Graphics and Modelling · 2017 · 10.1016/j.jmgm.2017.03.002

• Enthalpic and Entropic Contributions to Hydrophobicity

  Journal of Chemical Theory and Computation · 2016 · 10.1021/acs.jctc.6b00422

• DPPC-cholesterol phase diagram using coarse-grained Molecular Dynamics simulations

  Biochimica et Biophysica Acta (BBA) - Biomembranes · 2016 · 10.1016/j.bbamem.2016.08.005

• Ice nucleation by water-soluble macromolecules

  Atmospheric chemistry and physics · 2015 · https://doi.org/10.5194/acp-15-4077-2015

• Heteroaromatic π-Stacking Energy Landscapes

  Journal of Chemical Information and Modeling · 2014 · https://doi.org/10.1021/ci500183u

• CACNA1D De Novo Mutations in Autism Spectrum Disorders Activate Cav1.3 L-Type Calcium Channels

  Biological Psychiatry · 2014 · https://doi.org/10.1016/j.biopsych.2014.11.020

• Identification of Novel Functional Inhibitors of Acid Sphingomyelinase

  PLoS ONE · 2011 · 10.1371/journal.pone.0023852

• Influenza neuraminidase: A druggable target for natural products

  Natural Product Reports · 2011 · 10.1039/c1np00053e

• Qualitative prediction of blood–brain barrier permeability on a large and refined dataset

  Journal of Computer-Aided Molecular Design · 2011 · 10.1007/s10822-011-9478-1

• How To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information

  Journal of Chemical Information and Modeling · 2009 · https://doi.org/10.1021/ci8004226

• Antiviral Potential and Molecular Insight into Neuraminidase Inhibiting Diarylheptanoids from Alpinia katsumadai

  Journal of Medicinal Chemistry · 2009 · 10.1021/jm901440f

• The Protein Data Bank (PDB), Its Related Services and Software Tools as Key Components for In Silico Guided Drug Discovery

  Journal of Medicinal Chemistry · 2008 · 10.1021/jm8005977

• Characterization of the Vitamin E-Binding Properties of Human Plasma Afamin

  Biochemistry · 2002 · 10.1021/bi026513v

• Prediction of the structure of human Janus kinase 2 (JAK2) comprising the two carboxy-terminal domains reveals a mechanism for autoregulation

  Protein Engineering Design and Selection · 2001 · 10.1093/protein/14.1.27

• On the Surprising Kinetic Stability of Carbonic Acid (H2CO3)

  Angewandte Chemie International Edition · 2000 · 10.1002/(sici)1521-3773(20000303)39:5<891::aid-anie891>3.0.co;2-e

• Toward elimination of discrepancies between theory and experiment: The rate constant of the atmospheric conversion of SO 3 to H 2 SO 4

  Proceedings of the National Academy of Sciences · 2000 · 10.1073/pnas.97.16.8874

• Born−Oppenheimer ab Initio QM/MM Dynamics Simulations of Na+and K+in Water: From Structure Making to Structure Breaking Effects

  The Journal of Physical Chemistry A · 1998 · https://doi.org/10.1021/jp982270y

• Carbonic Acid in the Gas Phase and Its Astrophysical Relevance

  Science · 1998 · 10.1126/science.279.5355.1332

• Solvation of Ca2+ in Water Studied by Born−Oppenheimer ab Initio QM/MM Dynamics

  The Journal of Physical Chemistry A · 1997 · 10.1021/jp970963t

• A QM/MM simulation method applied to the solution of Li+ in liquid ammonia

  Chemical Physics · 1996 · 10.1016/0301-0104(96)00152-8

Current projects

No projects listed.