User profiles for A. Schug

Alexander Schug

NIC Group Leader FZ Jülich, Prof. University of Duisburg-Essen
Verified email at fz-juelich.de
Cited by 3901

Rising up: hierarchical metal–organic frameworks in experiments and simulations

Y Luo, M Ahmad, A Schug, M Tsotsalas - Advanced materials, 2019 - Wiley Online Library
Controlled synthesis across several length scales, ranging from discrete molecular building
blocks to size‐ and morphology‐controlled nanoparticles to 2D sheets and thin films and …

An all‐atom structure‐based potential for proteins: bridging minimal models with all‐atom empirical forcefields

PC Whitford, JK Noel, S Gosavi, A Schug… - Proteins: Structure …, 2009 - Wiley Online Library
Protein dynamics take place on many time and length scales. Coarse‐grained structure‐based
$ {\bf (G{\overline o})} $ models utilize the funneled energy landscape theory of protein …

[HTML][HTML] Argon: systematic review on neuro-and organoprotective properties of an “inert” gas

A Höllig, A Schug, AV Fahlenkamp, R Rossaint… - International Journal of …, 2014 - mdpi.com
Argon belongs to the group of noble gases, which are regarded as chemically inert. Astonishingly
some of these gases exert biological properties and during the last decades more and …

From protein folding to protein function and biomolecular binding by energy landscape theory

A Schug, JN Onuchic - Current opinion in pharmacology, 2010 - Elsevier
Protein folding and function are inherently linked sharing a joined funneled energy landscape.
In this theoretical framework, the integration of simulations, structural information, and …

[HTML][HTML] Filopodia-based Wnt transport during vertebrate tissue patterning

…, C Sinner, D Meyen, S Weber, A Schug… - Nature …, 2015 - nature.com
Paracrine Wnt/β-catenin signalling is important during developmental processes, tissue
regeneration and stem cell regulation. Wnt proteins are morphogens, which form concentration …

Coevolutionary landscape inference and the context-dependence of mutations in beta-lactamase TEM-1

M Figliuzzi, H Jacquier, A Schug… - Molecular biology …, 2016 - academic.oup.com
The quantitative characterization of mutational landscapes is a task of outstanding importance
in evolutionary and medical biology: It is, for example, of central importance for our …

Structural basis of histidine kinase autophosphorylation deduced by integrating genomics, molecular dynamics, and mutagenesis

AE Dago, A Schug, A Procaccini… - Proceedings of the …, 2012 - National Acad Sciences
Signal transduction proteins such as bacterial sensor histidine kinases, designed to transition
between multiple conformations, are often ruled by unstable transient interactions making …

High-resolution protein complexes from integrating genomic information with molecular simulation

A Schug, M Weigt, JN Onuchic… - Proceedings of the …, 2009 - National Acad Sciences
Bacteria use two-component signal transduction systems (TCS) extensively to sense and
react to external stimuli. In these, a membrane-bound sensor histidine kinase (SK) …

Robustness and generalization of structure‐based models for protein folding and function

H Lammert, A Schug, JN Onuchic - Proteins: Structure, Function …, 2009 - Wiley Online Library
Functional dynamics of native proteins share the energy landscape that guides folding into
the native state. Folding simulations of structure‐based protein models, using an minimally …

Direct-Coupling Analysis of nucleotide coevolution facilitates RNA secondary and tertiary structure prediction

…, S Ratz, S Cocco, R Monasson, A Schug… - Nucleic acids …, 2015 - academic.oup.com
Despite the biological importance of non-coding RNA, their structural characterization
remains challenging. Making use of the rapidly growing sequence databases, we analyze …