D. Huang

发表

PARP1 ADP-ribosylates lysine residues of the core histone tails

A. Caflisch, B. Roschitzki, Danzhi Huang, 2010, Nucleic acids research.

Small‐Molecule Inhibitors of METTL3, the Major Human Epitranscriptomic Writer

A. Caflisch, Danzhi Huang, R. Bedi, 2020, ChemMedChem.

The crystal and molecular structure of trichosanthin at 2.6 A resolution.

K. Pan, Y. J. Lin, K. Zhou, 1993, Science in China. Series B, Chemistry, life sciences & earth sciences.

Kinase selectivity potential for inhibitors targeting the ATP binding site: a network analysis

Ting Zhou, Amedeo Caflisch, Danzhi Huang, 2010, Bioinform..

Discovery of kinase inhibitors by high-throughput docking and scoring based on a transferable linear interaction energy model.

Peter Kolb, Amedeo Caflisch, Danzhi Huang, 2008, Journal of medicinal chemistry.

Discovery of a Non-Peptidic Inhibitor of West Nile Virus NS3 Protease by High-Throughput Docking

David Beer, Amedeo Caflisch, Danzhi Huang, 2009, PLoS neglected tropical diseases.

Optimization of Inhibitors of the Tyrosine Kinase Ephb4. 2. Cellular Potency Improvement and Binding Mode Validation by X‑ray Crystallography ■ Lead Optimization Strategy

A. Caflisch, Danzhi Huang, Jing-Jun Dong, 2022 .

Structure-based drug design identifies polythiophenes as antiprion compounds

S. Hornemann, B. Meier, A. Aguzzi, 2015, Science Translational Medicine.

Structure‐based tailoring of compound libraries for high‐throughput screening: Discovery of novel EphB4 kinase inhibitors

A. Caflisch, P. Kolb, Danzhi Huang, 2008, Proteins.

Discovery of cell-permeable non-peptide inhibitors of beta-secretase by high-throughput docking and continuum electrostatics calculations.

A. Caflisch, P. Kolb, Danzhi Huang, 2005, Journal of medicinal chemistry.

Rapid ex vivo reverse genetics identifies the essential determinants of prion protein toxicity

A. Aguzzi, A. Caflisch, Danzhi Huang, 2022, bioRxiv.

Structure-based optimization of potent and selective inhibitors of the tyrosine kinase erythropoietin producing human hepatocellular carcinoma receptor B4 (EphB4).

A. Caflisch, Danzhi Huang, C. Nevado, 2009, Journal of medicinal chemistry.

Fragment‐Based Approaches in Virtual Screening

Amedeo Caflisch, Danzhi Huang, A. Caflisch, 2011 .

The roles of the conserved tyrosine in the β2-α2 loop of the prion protein

A. Caflisch, Danzhi Huang, D. Huang, 2015, Prion.

Structured Water Molecules in the Binding Site of Bromodomains Can Be Displaced by Cosolvent

Amedeo Caflisch, Emanuele Rossini, Danzhi Huang, 2014, ChemMedChem.

Does bromodomain flexibility influence histone recognition?

A. Caflisch, S. Steiner, A. Magno, 2013, FEBS letters.

Quantum mechanical methods for drug design.

Amedeo Caflisch, Danzhi Huang, A. Caflisch, 2010, Current topics in medicinal chemistry.

Hydrogen Bonding Penalty upon Ligand Binding

Danzhi Huang, Hongtao Zhao, D. Huang, 2011, PloS one.

The Free Energy Landscape of Small Molecule Unbinding

Amedeo Caflisch, Danzhi Huang, A. Caflisch, 2011, PLoS Comput. Biol..

Library screening by fragment‐based docking

Amedeo Caflisch, Danzhi Huang, A. Caflisch, 2009, Journal of molecular recognition : JMR.

Efficient evaluation of binding free energy using continuum electrostatics solvation.

Amedeo Caflisch, Danzhi Huang, A. Caflisch, 2004, Journal of medicinal chemistry.

A fluorescence quenching assay to discriminate between specific and nonspecific inhibitors of dengue virus protease.

A. Caflisch, G. Otting, D. Wen, 2009, Analytical biochemistry.

1,4,9-Triazaspiro[5.5]undecan-2-one Derivatives as Potent and Selective METTL3 Inhibitors.

A. Caflisch, Danzhi Huang, R. Bedi, 2021, Journal of medicinal chemistry.

Discovery of Tyrosine Kinase Inhibitors by Docking into an Inactive Kinase Conformation Generated by Molecular Dynamics

A. Caflisch, Danzhi Huang, Hongtao Zhao, 2012, ChemMedChem.

Is quantum mechanics necessary for predicting binding free energy?

A. Caflisch, Danzhi Huang, Ting Zhou, 2008, Journal of medicinal chemistry.

Structural Analysis of the Binding of Type I, I1/2, and II Inhibitors to Eph Tyrosine Kinases.

Hongtao Zhao, Amedeo Caflisch, Danzhi Huang, 2015, ACS medicinal chemistry letters.

Small Molecule Binding to Proteins: Affinity and Binding/Unbinding Dynamics from Atomistic Simulations

Amedeo Caflisch, Danzhi Huang, A. Caflisch, 2011, ChemMedChem.

Flaviviral protease inhibitors identified by fragment-based library docking into a structure generated by molecular dynamics.

Amedeo Caflisch, Danzhi Huang, Gottfried Otting, 2009, Journal of medicinal chemistry.

1 Identification of lead-like and non-lead-like inhibitors for dengue virus NS 2 B / NS 3 protease by tryptophan fluorescence

A. Caflisch, G. Otting, D. Wen, 2009 .

In Silico Discovery of β-Secretase Inhibitors

A. Caflisch, P. Kolb, Danzhi Huang, 2006 .

Evolutionary conserved Tyr169 stabilizes the β2-α2 loop of the prion protein.

A. Caflisch, Danzhi Huang, D. Huang, 2015, Journal of the American Chemical Society.

Selectively disrupting m6A-dependent protein-RNA interactions with fragments.

A. Caflisch, Danzhi Huang, Yaozong Li, 2020, ACS chemical biology.

Nonuniform charge scaling (NUCS): A practical approximation of solvent electrostatic screening in proteins

Jeremy C. Smith, Sonja M. Schwarzl, Stefan Fischer, 2005, J. Comput. Chem..

How well does charge reparametrisation account for solvent screening in molecular mechanics calculations? The example of myosin

Jeremy C. Smith, Sonja M. Schwarzl, Stefan Fischer, 2003, Silico Biol..

Structure-based design of ligands of the m6A-RNA reader YTHDC1

A. Caflisch, Danzhi Huang, Yaozong Li, 2022, European Journal of Medicinal Chemistry Reports.

Atomistic and Thermodynamic Analysis of N6-Methyladenosine (m6A) Recognition by the Reader Domain of YTHDC1.

A. Caflisch, Danzhi Huang, Yaozong Li, 2021, Journal of chemical theory and computation.

Flexible binding of m6A reader protein YTHDC1 to its preferred RNA motif.

A. Caflisch, Yaozong Li, R. Bedi, 2019, Journal of chemical theory and computation.

METTL3 Inhibitors for Epitranscriptomic Modulation of Cellular Processes

Danzhi Huang, Elena V. Moroz-Omori, Sherry J. Cheriyamkunnel, 2020, bioRxiv.

In silico discovery of beta-secretase inhibitors.

Peter Kolb, Amedeo Caflisch, Marco Cecchini, 2006, Journal of the American Chemical Society.

High-throughput virtual screening lead to discovery of non-peptidic inhibitors of West Nile virus NS3 protease.

D. Huang, 2012, Methods in molecular biology.

Flexible binding of m6A reader protein YTHDC1 to its preferred RNA motif

A. Caflisch, Danzhi Huang, Yaozong Li, 2019, bioRxiv.

S-1 Supplementary Information Discovery of cell-permeable nonpeptide inhibitors of β-secretase by high-throughput docking and continuum electrostatics calculations

A. Caflisch, P. Kolb, Karin Edler, 2022 .

Flaviviral protease inhibitors identified by fragment-based library docking into a structure generated by molecular dynamics.

A. Caflisch, G. Otting, Dariusz Ekonomiuk, 2009, Journal of medicinal chemistry.

Optimization of inhibitors of the tyrosine kinase EphB4. 2. Cellular potency improvement and binding mode validation by X-ray crystallography.

Danzhi Huang, K. Lafleur, Jing Dong, 2013, Journal of medicinal chemistry.

The catalytic mechanism of the RNA methyltransferase METTL3

A. Caflisch, Dylan Coelho, L. Iannazzo, 2023, bioRxiv.