Publications by authors named "Tim Knehans"

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Exploiting high-energy hydration sites for the discovery of potent peptide aldehyde inhibitors of the SARS-CoV-2 main protease with cellular antiviral activity.
Daniel W Carney, Abba E Leffler, Jeffrey A Bell, Asela S Chandrasinghe, Cecilia Cheng, Tim Knehans

Bioorg Med Chem· April 2024

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Discovery of Cycloalkyl[]thiophenes as Novel Scaffolds for Hypoxia-Inducible Factor-2α Inhibitors.
Hans-Peter Buchstaller, Ada Sala-Hojman, Matthias Leiendecker, Joachim Albers, Uwe Anlauf, Tim Knehans

J Med Chem· July 2023

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Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects.
Christina E M Schindler, Hannah Baumann, Andreas Blum, Dietrich Böse, Hans-Peter Buchstaller, Tim Knehans

J Chem Inf Model· November 2020

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An ABSINTH-Based Protocol for Predicting Binding Affinities between Proteins and Small Molecules.
Jean-Rémy Marchand, Tim Knehans, Amedeo Caflisch, Andreas Vitalis

J Chem Inf Model· October 2020

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Site-Specific Conjugation of Native Antibodies Using Engineered Microbial Transglutaminases.
Stephan Dickgiesser, Marcel Rieker, Dirk Mueller-Pompalla, Christian Schröter, Jason Tonillo, Tim Knehans

Bioconjug Chem· April 2020

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Discovery of a Locally and Orally Active CXCL12 Neutraligand (LIT-927) with Anti-inflammatory Effect in a Murine Model of Allergic Airway Hypereosinophilia.
Pierre Regenass, Dayana Abboud, François Daubeuf, Christine Lehalle, Patrick Gizzi, Tim Knehans

J Med Chem· September 2018

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Correction to Concurrent Cooperativity and Substrate Inhibition in the Epoxidation of Carbamazepine by Cytochrome P450 3A4 Active Site Mutants Inspired by Molecular Dynamics Simulations.
Christian S Müller, Tim Knehans, Dmitri R Davydov, Patricia L Bounds, Ursula von Mandach

Biochemistry· October 2016

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Concurrent cooperativity and substrate inhibition in the epoxidation of carbamazepine by cytochrome P450 3A4 active site mutants inspired by molecular dynamics simulations.
Christian S Müller, Tim Knehans, Dmitri R Davydov, Patricia L Bounds, Ursula von Mandach

Biochemistry· January 2015

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Experimental and computational study of BODIPY dye-labeled cavitand dynamics.
Igor Pochorovski, Tim Knehans, Daniel Nettels, Astrid M Müller, W Bernd Schweizer

J Am Chem Soc· February 2014

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Structure-guided fragment-based in silico drug design of dengue protease inhibitors.
Tim Knehans, Andreas Schüller, Danny N Doan, Kassoum Nacro, Jeffrey Hill

J Comput Aided Mol Des· March 2011

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