Lista de obras - Wolfgang Wenzel - Dominio Público Uruguay

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

artículo científico publicado en 2013

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

artículo científico publicado en 2012

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

artículo científico publicado en 2014

A free-energy approach for all-atom protein simulation

artículo científico publicado en 2009

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

artículo científico publicado en 2010

A new ligand field approach to linear transition metal dihalides

artículo científico publicado en 2006

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

artículo científico publicado en 2012

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

artículo científico publicado en 2014

Accuracy of binding mode prediction with a cascadic stochastic tunneling method

artículo científico publicado en 2007

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

artículo científico publicado en 2007

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

artículo científico publicado en 2004

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

artículo científico publicado en 2004

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

artículo científico publicado en 2006

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

artículo científico publicado en 2010

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

artículo científico publicado en 2015

Basin hopping simulations for all-atom protein folding

artículo científico publicado en 2006

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

artículo científico publicado en 2016

Branched DNA That Forms a Solid at 95 °C

artículo científico publicado en 2011

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

artículo científico publicado en 2013

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

artículo científico publicado en 2013

Catalytic subsurface etching of nanoscale channels in graphite.

artículo científico publicado en 2013

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

artículo científico publicado en 2022

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

artículo científico publicado en 2015

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.

artículo científico publicado en 2014

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

artículo científico publicado en 2019

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

artículo científico publicado en 2015

Conformational dependence of DNA ballistic conductivity

artículo científico publicado en 2008

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

artículo científico publicado en 2008

Current collapse in tunneling transport through benzene

artículo científico publicado en 2003

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

artículo científico publicado en 2021

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

artículo científico publicado en 2007

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

artículo científico publicado en 2006

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

artículo científico publicado en 2009

Designing Molecular Printboards: A Photolithographic Platform for Recodable Surfaces

artículo científico publicado en 2015

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

artículo científico publicado en 2012

Differential hERG ion channel activity of ultrasmall gold nanoparticles

artículo científico publicado en 2013

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

artículo científico publicado en 2002

Disorder compensation controls doping efficiency in organic semiconductors

artículo científico publicado en 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

artículo científico publicado en 2002

Energy landscape paving simulations of the trp-cage protein

artículo científico publicado en 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

artículo científico publicado en 2021

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

artículo científico publicado en 2004

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

artículo científico publicado en 2013

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

artículo científico publicado en 2009

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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 2005

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

artículo científico publicado en 2009

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

artículo científico publicado en 2002

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

artículo científico publicado en 2015

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

artículo científico publicado en 2005

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

artículo científico publicado en 2016

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

artículo científico publicado en 2014

Magnetic anisotropy of graphene quantum dots decorated with a ruthenium adatom

artículo científico publicado en 2013

Mechanisms of Nanoglass Ultrastability

artículo científico publicado en 2016

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

artículo científico publicado en 2021

Mirror images as naturally competing conformations in protein folding

artículo científico publicado en 2012

Modeling disordered morphologies in organic semiconductors

artículo científico publicado en 2013

Modeling loop backbone flexibility in receptor-ligand docking simulations

artículo científico publicado en 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.

artículo científico publicado en 2010

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

artículo científico publicado en 2020

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

artículo científico publicado en 2016

Multilevel Atomic-Scale Transistors Based on Metallic Quantum Point Contacts

article

Multiparticle moves in acceptance rate optimized monte carlo

artículo científico publicado en 2015

Multireference calculations of the electronic structure of VF2 and VCl2

artículo científico publicado en 2005

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

artículo científico publicado en 2008

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

artículo científico publicado en 2011

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

artículo científico publicado en 2011

Photocycloadditions in disparate chemical environments

artículo científico publicado en 2020

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

artículo científico publicado en 2011

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

artículo científico publicado en 2013

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

artículo científico publicado en 2004

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

artículo científico publicado en 2009

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

artículo científico publicado en 2007

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

artículo científico publicado en 2015

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

artículo científico publicado en 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

artículo científico publicado en 2007

Reproducible Protein Folding with the Stochastic Tunneling Method

artículo científico publicado en 2003

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

artículo científico publicado en 2012

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

artículo científico publicado en 2010

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

artículo científico publicado en 2008

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

artículo científico publicado en 2014

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

artículo científico publicado en 2014

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

artículo científico publicado en 2014

Superexchange Charge Transport in Loaded Metal Organic Frameworks

artículo científico publicado en 2016

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

artículo científico publicado en 2009

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

artículo científico publicado en 2015

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

artículo científico publicado en 2011

Two base pair duplexes suffice to build a novel material.

artículo científico publicado en 2009

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

artículo científico publicado en 2016

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

artículo científico publicado en 2006

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

artículo científico publicado en 2010

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

artículo científico publicado en 2013

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

artículo científico publicado en 2010

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

artículo científico publicado en 2003

Lista de obras de Wolfgang Wenzel

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

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

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

A free-energy approach for all-atom protein simulation

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

A new ligand field approach to linear transition metal dihalides

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

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

Accuracy of binding mode prediction with a cascadic stochastic tunneling method

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

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

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

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

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

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

Basin hopping simulations for all-atom protein folding

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

Branched DNA That Forms a Solid at 95 °C

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

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

Catalytic subsurface etching of nanoscale channels in graphite.

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

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

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

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

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

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

Conformational dependence of DNA ballistic conductivity

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

Current collapse in tunneling transport through benzene

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

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

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

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

Designing Molecular Printboards: A Photolithographic Platform for Recodable Surfaces

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

Differential hERG ion channel activity of ultrasmall gold nanoparticles

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

Disorder compensation controls doping efficiency in organic semiconductors

Disorder-driven doping activation in organic semiconductors

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

Energy landscape paving simulations of the trp-cage protein

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

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

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

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

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

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

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

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

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

Independently Switchable Atomic Quantum Transistors by Reversible Contact Reconstruction

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

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

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

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

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

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

Magnetic anisotropy of graphene quantum dots decorated with a ruthenium adatom

Mechanisms of Nanoglass Ultrastability

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

Mirror images as naturally competing conformations in protein folding

Modeling disordered morphologies in organic semiconductors

Modeling loop backbone flexibility in receptor-ligand docking simulations

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

Modelling proteins: conformational sampling and reconstruction of folding kinetics.

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

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

Multilevel Atomic-Scale Transistors Based on Metallic Quantum Point Contacts

Multiparticle moves in acceptance rate optimized monte carlo

Multireference calculations of the electronic structure of VF2 and VCl2

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

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

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

Photocycloadditions in disparate chemical environments

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

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

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