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442 Publications visible to you, out of a total of 442
The binding of heparin to spike glycoprotein inhibits SARS-CoV-2 infection by three mechanisms

Abstract

Not specified

Authors: Giulia Paiardi, Stefan Richter, Pasqua Oreste, Chiara Urbinati, Marco Rusnati, Rebecca C. Wade

Date Published: 1st Feb 2022

Publication Type: Journal

Molecular Dynamics Simulation of a Mammalian Cytochrome P450 Protein and its Interaction with Substrates and Redox-Partners

Abstract

Not specified

Author: Jonathan Teuffel

Date Published: 2022

Publication Type: Master's Thesis

Generation and Testing of Boltzmann Generators Trained on Peptide Molecular Dynamics Simulations to Predict Peptide Conformational Behaviour

Abstract

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Author: Michelle Emmert

Date Published: 2022

Publication Type: Bachelor's Thesis

P. falciparum Circumsporozoite protein epitope/paratope interactions: Addressing the key role of molecular flexibility

Abstract

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Author: Anton Hanke

Date Published: 2022

Publication Type: Master's Thesis

Structural Insights into Neurotrophin Receptor Dimerization using Coarse-grained Molecular Dynamics Simulations

Abstract

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Author: Ainara Claveras Cabezudo

Date Published: 2022

Publication Type: Master's Thesis

Multiscale Approach for Computing Gated Ligand Binding from Molecular Dynamics and Brownian Dynamics Simulations

Abstract

Not specified

Authors: S. Kashif Sadiq, Abraham Muñiz Chicharro, Patrick Friedrich, Rebecca C. Wade

Date Published: 14th Dec 2021

Publication Type: Journal

An electron transfer competent structural ensemble of membrane-bound cytochrome P450 1A1 and cytochrome P450 oxidoreductase

Abstract (Expand)

Abstract Cytochrome P450 (CYP) heme monooxygenases require two electrons for their catalytic cycle. For mammalian microsomal CYPs, key enzymes for xenobiotic metabolism and steroidogenesis and important …roidogenesis and important drug targets and biocatalysts, the electrons are transferred by NADPH-cytochrome P450 oxidoreductase (CPR). No structure of a mammalian CYP–CPR complex has been solved experimentally, hindering understanding of the determinants of electron transfer (ET), which is often rate-limiting for CYP reactions. Here, we investigated the interactions between membrane-bound CYP 1A1, an antitumor drug target, and CPR by a multiresolution computational approach. We find that upon binding to CPR, the CYP 1A1 catalytic domain becomes less embedded in the membrane and reorients, indicating that CPR may affect ligand passage to the CYP active site. Despite the constraints imposed by membrane binding, we identify several arrangements of CPR around CYP 1A1 that are compatible with ET. In the complexes, the interactions of the CPR FMN domain with the proximal side of CYP 1A1 are supplemented by more transient interactions of the CPR NADP domain with the distal side of CYP 1A1. Computed ET rates and pathways agree well with available experimental data and suggest why the CYP–CPR ET rates are low compared to those of soluble bacterial CYPs.

Authors: Goutam Mukherjee, Prajwal P. Nandekar, Rebecca C. Wade

Date Published: 1st Dec 2021

Publication Type: Journal

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