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Authors whose works are in public domain in at least one jurisdiction

List of works by Wolfgang Wenzel

(4,4′)-Bipyridinein vacuo and in solvents: a quantum chemical study of a prototypical floppy molecule from a molecular transport perspective ⬇️

scientific article published in 2013

7-Alkyl-3-benzylcoumarins: a versatile scaffold for the development of potent and selective cannabinoid receptor agonists and antagonists.

scientific article

A fluorescence polarization assay for the experimental validation of an in silico model of the chemokine CXCL8 binding to receptor-derived peptides

scientific article

A free-energy approach for all-atom protein simulation

scientific article published in May 2009

A method for the calculation of rate constants from stochastic transition paths

scientific article published in March 2010

A new ligand field approach to linear transition metal dihalides

scientific article published on 21 July 2006

A peptidic unconjugated GRP78/BiP ligand modulates the unfolded protein response and induces prostate cancer cell death

scientific article

Ab Initio Treatment of Disorder Effects in Amorphous Organic Materials: Toward Parameter Free Materials Simulation

scientific article published on 30 July 2014

Accuracy of binding mode prediction with a cascadic stochastic tunneling method

scientific article published on 01 July 2007

All-atom de novo protein folding with a scalable evolutionary algorithm.

scientific article published in December 2007

All-atom folding of the three-helix HIV accessory protein with an adaptive parallel tempering method.

scientific article

An all-atom force field for tertiary structure prediction of helical proteins

scientific article published on November 2004

An evolutionary strategy for all-atom folding of the 60-amino-acid bacterial ribosomal protein l20.

scientific article published on 24 March 2006

Applying the extended molecule approach to correlated electron transport: Important insight from model calculations

scientific article published on 7 July 2010

Band-gap engineering with a twist: Formation of intercalant superlattices in twisted graphene bilayers

scientific article published on 11 May 2015

Basin hopping simulations for all-atom protein folding

scientific article published on 28 January 2006

Bi₂O₃ nanoparticles encapsulated in surface mounted metal-organic framework thin films

scientific article published on 3 March 2016

Branched DNA That Forms a Solid at 95 °C

scientific article published on 4 March 2011

Calculation of the "absolute" free energy of a β-hairpin in an all-atom force field

scientific article

Cardiac expression and atrial fibrillation-associated remodeling of K₂p2.1 (TREK-1) K⁺ channels in a porcine model.

scientific article published on 15 December 2013

Catalytic subsurface etching of nanoscale channels in graphite.

scientific article published in January 2013

Challenges and limits of mechanical stability in 3D direct laser writing

scientific article published on 19 April 2022

Charge carrier mobility and electronic properties of Al(Op)3: impact of excimer formation

scientific article

Chiral Porous Metacrystals: Employing Liquid-Phase Epitaxy to Assemble Enantiopure Metal–Organic Nanoclusters into Molecular Framework Pores

article

Cloning, functional characterization, and remodeling of K2P3.1 (TASK-1) potassium channels in a porcine model of atrial fibrillation and heart failure.

scientific article published on 18 June 2014

Concentration dependent energy levels shifts in donor-acceptor mixtures due to intermolecular electrostatic interaction

scientific article published on 27 August 2019

Concomitant partial exon skipping by a unique missense mutation of RPS6KA3 causes Coffin-Lowry syndrome

scientific article

Conformational dependence of DNA ballistic conductivity

scientific article published on 7 October 2008

Conformational landscape of the HIV-V3 hairpin loop from all-atom free-energy simulations

scientific article

Current collapse in tunneling transport through benzene

scientific article published on 20 February 2003

De Novo Simulation of Charge Transport through Organic Single-Carrier Devices

scientific article published on 30 September 2021

De novo Folding of Two-Helix Potassium Channel Blockers with Free-Energy Models and Molecular Dynamics

scientific article published on 23 March 2007

De novo folding of the DNA-binding ATF-2 zinc finger motif in an all-atom free-energy forcefield

scientific article published in November 2006

Deposition of Palladium Nanoparticles on Self-Assembled, Zinc-Induced Tubulin Macrotubes and Sheets

scientific article published in 2009

Designing Molecular Printboards: A Photolithographic Platform for Recodable Surfaces

scientific article published on 31 July 2015

Different interface orientations of pentacene and PTCDA induce different degrees of disorder

scientific article

Differential hERG ion channel activity of ultrasmall gold nanoparticles

scientific article published on 29 April 2013

Disorder Induced Quantum Phase Transition in Random-Exchange Spin-1/2Chains

scientific article published on 28 August 2002

Disorder compensation controls doping efficiency in organic semiconductors

scientific article published on 07 October 2019

Disorder-driven doping activation in organic semiconductors

scientific article published on 30 April 2020

Electrical Transport through Single-Molecule Junctions: From Molecular Orbitals to Conduction Channels

scientific article published on 6 June 2002

Energy landscape paving simulations of the trp-cage protein

scientific article published on 15 May 2005

Engineering hydrophobin DewA to generate surfaces that enhance adhesion of human but not bacterial cells

scholarly article by Stephane Boeuf published in March 2012

Fast Generation of Machine Learning-Based Force Fields for Adsorption Energies

scientific article published on 09 October 2021

Fluctuation analysis and accuracy of a large-scale in silico screen

scientific article

Folding and self-assembly of the TatA translocation pore based on a charge zipper mechanism

scientific article

Folding path and funnel scenarios for two small disulfide-bridged proteins.

scientific article published in September 2009

Free-Energy Landscape of the Villin Headpiece in an All-Atom Force Field

scientific article published in April 2005

Highly Selective Dispersion of Single-Walled Carbon Nanotubes via Polymer Wrapping: A Combinatorial Study via Modular Conjugation

Improved implementation and application of the individually selecting configuration interaction method

scientific article published in January 2005

In Silico Discovery of a Compound with Nanomolar Affinity to Antithrombin Causing Partial Activation and Increased Heparin Affinity

article by J. Navarro-Fernández et al published 17 July 2012 in Journal of Medicinal Chemistry

In Silico Folding of a Three Helix Protein and Characterization of Its Free-Energy Landscape in an All-Atom Force Field

scientific article

Independently Switchable Atomic Quantum Transistors by Reversible Contact Reconstruction

article

Influence of endohedral water on diameter sorting of single-walled carbon nanotubes by density gradient centrifugation

scientific article

Interaction-Induced Collapse of a Section of the Fermi Sea in the Zigzag Hubbard Ladder

scientific article published on 13 May 2002

Interfacial dominated ferromagnetism in nanograined ZnO: a μSR and DFT study

scientific article published on 9 March 2015

Investigation of a Kubo-formula-based approach to estimate DNA conductance in an atomistic model

scientific article published on 29 November 2005

Ligand-lipid and ligand-core affinity control the interaction of gold nanoparticles with artificial lipid bilayers and cell membranes.

scientific article

Loading of ionic compounds into metal–organic frameworks: a joint theoretical and experimental study for the case of La3+

scientific article published in 2014

Magnetic anisotropy of graphene quantum dots decorated with a ruthenium adatom

scientific article published on 10 July 2013

Mechanisms of Nanoglass Ultrastability

scientific article published on 17 February 2016

Method for accurate experimental determination of singlet and triplet exciton diffusion between thermally activated delayed fluorescence molecules

scientific article published in 2021

Mirror images as naturally competing conformations in protein folding

scientific article

Modeling disordered morphologies in organic semiconductors

scientific article published on 30 September 2013

Modeling loop backbone flexibility in receptor-ligand docking simulations

scientific article published on 9 August 2012

Modelling of reversible single chain polymer self-assembly: from the polymer towards the protein limit

scientific article published on 05 March 2015

Modelling proteins: conformational sampling and reconstruction of folding kinetics.

scientific article published on 17 September 2010

Modular functionalization and hydrogel formation <i>via</i> red-shifted and self-reporting [2+2] cycloadditions

scientific article published on 24 December 2020

Molecular and Electronic Structure of the Cluster [Au8(PPh3)8](NO3)2

scientific article published on 25 January 2016

Multilevel Atomic-Scale Transistors Based on Metallic Quantum Point Contacts

article

Multiparticle moves in acceptance rate optimized monte carlo

scientific article published on 13 October 2015

Multireference calculations of the electronic structure of VF2 and VCl2

scientific article published on 15 November 2005

Mutations in CHD7, encoding a chromatin-remodeling protein, cause idiopathic hypogonadotropic hypogonadism and Kallmann syndrome

scientific article

Nasal embryonic LHRH factor (NELF) mutations in patients with normosmic hypogonadotropic hypogonadism and Kallmann syndrome.

scientific article published on 15 February 2011

Performance assessment of different constraining potentials in computational structure prediction for disulfide-bridged proteins.

scientific article

Photocycloadditions in disparate chemical environments

scientific article published on 26 October 2020

Post-synthetic modification of epitaxially grown, highly oriented functionalized MOF thin films

scientific article published in 2011

PowerBorn: A Barnes-Hut Tree Implementation for Accurate and Efficient Born Radii Computation

scientific article published on 4 March 2013

Predictive in Silico All-Atom Folding of a Four-Helix Protein with a Free-Energy Model

scientific article published in December 2004

Probing hot spots on protein-protein interfaces with all-atom free-energy simulation.

scientific article published in July 2009

Protein structure prediction by all-atom free-energy refinement.

scientific article

QM/QM approach to model energy disorder in amorphous organic semiconductors

scientific article published on 22 January 2015

Rational In Silico Design of an Organic Semiconductor with Improved Electron Mobility

scientific article published on 9 October 2017

Receptor flexibility in small-molecule docking calculations

Receptor-specific scoring functions derived from quantum chemical models improve affinity estimates for in-silico drug discovery

scientific article published on 17 September 2007

Reproducible Protein Folding with the Stochastic Tunneling Method

scientific article published on 6 October 2003

SIMONA 1.0: an efficient and versatile framework for stochastic simulations of molecular and nanoscale systems

scientific article published on 10 August 2012

Selective dispersion of single-walled carbon nanotubes with specific chiral indices by poly(N-decyl-2,7-carbazole).

scientific article

Simulating charge transport in tris(8-hydroxyquinoline) aluminium (Alq(3)).

scientific article published on 6 March 2008

Six hydrophobins are involved in hydrophobin rodlet formation in Aspergillus nidulans and contribute to hydrophobicity of the spore surface.

scientific article

Spin-Crossover and Massive Anisotropy Switching of 5d Transition Metal Atoms on Graphene Nanoflakes

scientific article published on 02 May 2014

Structure of the membrane anchor of pestivirus glycoprotein E(rns), a long tilted amphipathic helix

scientific article

Superexchange Charge Transport in Loaded Metal Organic Frameworks

scientific article published on 30 June 2016

Template-free protein structure prediction and quality assessment with an all-atom free-energy model.

scientific article

Toward Design of Novel Materials for Organic Electronics

scientific article published on 22 April 2019

Toward Fast and Accurate Evaluation of Charge On-Site Energies and Transfer Integrals in Supramolecular Architectures Using Linear Constrained Density Functional Theory (CDFT)-Based Methods

scientific article published on 28 April 2015

Transition network based on equilibrium sampling: a new method for extracting kinetic information from Monte Carlo simulations of protein folding

scientific article published in December 2011

Two base pair duplexes suffice to build a novel material.

scientific article

Ultrarobust Thin-Film Devices from Self-Assembled Metal-Terpyridine Oligomers

scientific article published on 10 March 2016

Variable-Temperature Measurements of the Single-Molecule Conductance of Double-Stranded DNA

scientific article published on 01 August 2006

WDR11, a WD protein that interacts with transcription factor EMX1, is mutated in idiopathic hypogonadotropic hypogonadism and Kallmann syndrome

scientific article

[Au14(PPh3)8(NO3)4]: An Example of a New Class of Au(NO3)-Ligated Superatom Complexes

scientific article published on 18 February 2013

hERG K+ channel-associated cardiac effects of the antidepressant drug desipramine

scientific article published in December 2010

meso-Tetrahydropyranylperoxides: molecular structures in solution, in the crystal, and by DFT calculations and their isomerization to the racemate

scientific article

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