Hendrik Göddeke

Large-Scale Collaborative Assessment of Binding Free Energy Calculations for Drug Discovery Using OpenFE

Hannah M. Baumann, Josh T. Horton, Michael M. Henry, Alyssa Travitz et autres

Accurately measuring compound binding affinities is key to driving the pharmaceutical development process. Rigorous physics-based in silico approaches, particularly alchemical free energy methods, have become a gold-standard tool for estimating compound affinity changes. Here we present the results of a large-scale precompetitive …

sk, us, au, de, es, br, gb, il, ca, ch, cn (code pays fourni par la source)

Large-scale collaborative assessment of binding free energy calculations for drug discovery using OpenFE

Hannah M. Baumann, Joshua T. Horton, Michael M. Henry, Alyssa Travitz et autres

Accurately measuring compound binding affinities is key to driving the pharmaceutical development process. Rigorous physics-based in silico approaches, particularly alchemical free energy methods, have become a gold standard tool for estimating compound affinity changes. Here we present the results of a large-scale …

us, de, es, se, br, ch, cn (code pays fourni par la source)

Small-angle x-ray scattering investigation of the integration of free fatty acids in polysorbate 20 micelles

Jörg Ehrit, Tobias Gräwert, Hendrik Göddeke, Petr Valeryevich Konarev et autres

In the originally published version of this article, the following errors appear in Table 1: (1) all values in the fourth column from the left are too large by an order of magnitude, (2) the definition of N mol in the legend …

Small-angle x-ray scattering investigation of the integration of free fatty acids in polysorbate 20 micelles

Jörg Ehrit, Tobias Gräwert, Hendrik Göddeke, Petr Valeryevich Konarev et autres

A critical quality attribute for liquid formulations is the absence of visible particles. Such particles may form upon polysorbate hydrolysis resulting in release of free fatty acids into solution followed by precipitation. Strategies to avoid this effect are of major interest for …

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Atomistic Dynamics of Alternating Access Mechanism of an ABC Transporter

Hendrik Göddeke, Lars V. Schäfer

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Capturing Substrate Translocation in an ABC Exporter at the Atomic Level

Hendrik Göddeke, Lars V. Schäfer

Abstract ATP-binding cassette (ABC) transporters chemomechanically couple ATP binding and hydrolysis to large-scale conformational changes, ultimately leading to substrate translocation across biological membranes. Despite recent progress in the structure determination of substrate-bound ABC exporters, the inherently dynamic mechanism of substrate transport remains …

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Voltage-dependent structural models of the human Hv1 proton channel from long-timescale molecular dynamics simulations

Andrew D. Geragotelis, Mona L. Wood, Hendrik Göddeke, Liang Hong et autres

The voltage-gated Hv1 proton channel is a ubiquitous membrane protein that has roles in a variety of cellular processes, including proton extrusion, pH regulation, production of reactive oxygen species, proliferation of cancer cells, and increased brain damage during ischemic stroke. A crystal …

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Atomistic Movie of Substrate Transport in an ABC Exporter

Hendrik Göddeke, Lars V. Schäfer

de (code pays fourni par la source)

The extracellular gate shapes the energy profile of an ABC exporter

Cedric A. J. Hutter, M. Hadi Timachi, Lea M. Hürlimann, Iwan Zimmermann et autres

ABC exporters harness the energy of ATP to pump substrates across membranes. Extracellular gate opening and closure are key steps of the transport cycle, but the underlying mechanism is poorly understood. Here, we generated a synthetic single domain antibody (sybody) that recognizes …

ch, de, ca (code pays fourni par la source)

Structure of a Therapeutic Full-Length Anti-NPRA IgG4 Antibody: Dissecting Conformational Diversity

Michaela Blech, Stefan Hörer, Alexander B. Kuhn, Sebastian Kube et autres

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Molecular Mechanism of ATP Hydrolysis in an ABC Transporter

Marten Prieß, Hendrik Göddeke, Gerrit Groenhof, Lars V. Schäfer

High Resolution Image Download MS PowerPoint Slide Hydrolysis of nucleoside triphosphate (NTP) plays a key role for the function of many biomolecular systems. However, the chemistry of the catalytic reaction in terms of an atomic-level understanding of the structural, dynamic, and free …

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The extracellular gate shapes the energy profile of an ABC exporter

Cedric A. J. Hutter, M. Hadi Timachi, Lea M. Hürlimann, Iwan Zimmermann et autres

ABSTRACT ABC exporters harness the energy of ATP to pump substrates across membranes. Extracellular gate opening and closure are key steps of the transport cycle, but the underlying mechanism is poorly understood. Here, we generated a synthetic single domain antibody (sybody) that …

ch, de, ca (code pays fourni par la source)