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Lista de obras de Klaus R. Liedl

A Cross-Reactive Human Single-Chain Antibody for Detection of Major Fish Allergens, Parvalbumins, and Identification of a Major IgE-Binding Epitope

artículo científico publicado en 2015

A GRID-derived water network stabilizes molecular dynamics computer simulations of a protease.

artículo científico publicado en 2011

A QM-MM interface between CHARMM and TURBOMOLE: implementation and application to systems in bulk phase and biologically active systems

artículo científico publicado en 2003

A challenging system: free energy prediction for factor Xa

artículo científico publicado en 2011

A conserved acidic residue in phenylalanine hydroxylase contributes to cofactor affinity and catalysis

artículo científico publicado en 2014

A gatekeeper helix determines the substrate specificity of Sjögren-Larsson Syndrome enzyme fatty aldehyde dehydrogenase

artículo científico publicado en 2014

A novel paramagnetic relaxation enhancement tag for nucleic acids: a tool to study structure and dynamics of RNA.

artículo científico publicado en 2013

About the stability of sulfurous acid (H2SO3) and its dimer

artículo científico publicado en 2002

Alpha-Carbonic Acid Revisited: Carbonic Acid Monomethyl Ester as a Solid and its Conformational Isomerism in the Gas Phase

artículo científico publicado en 2019

An Unexpected Switch in Peptide Binding Mode: From Simulation to Substrate Specificity.

artículo científico publicado en 2017

An additional substrate binding site in a bacterial phenylalanine hydroxylase

artículo científico publicado en 2013

Antibody CDR loops as ensembles in solution vs. canonical clusters from X-ray structures

artículo científico publicado en 2020

Antipneumococcal activity of neuraminidase inhibiting artocarpin

artículo científico publicado en 2014

Antiviral potential and molecular insight into neuraminidase inhibiting diarylheptanoids from Alpinia katsumadai.

artículo científico publicado en 2010

Asymmetric arginine dimethylation of RelA provides a repressive mark to modulate TNFα/NF-κB response

artículo científico publicado en 2016

Automated docking of ligands to antibodies: methods and applications.

artículo científico publicado en 2000

Backbone flexibility controls the activity and specificity of a protein-protein interface – specificity in snake venom metalloproteases (SVMPs).

artículo científico publicado en 2011

Backbone flexibility controls the activity and specificity of a protein-protein interface: specificity in snake venom metalloproteases

artículo científico publicado en 2010

Balance between hydration enthalpy and entropy is important for ice binding surfaces in Antifreeze Proteins.

artículo científico publicado en 2017

Benzimidazole inhibitors of the major cysteine protease of Trypanosoma brucei

scientific article published on 01 July 2019

Binding Pose Flip Explained via Enthalpic and Entropic Contributions.

artículo científico publicado en 2017

Biophysical classification of a CACNA1D de novo mutation as a high-risk mutation for a severe neurodevelopmental disorder

artículo científico publicado en 2020

Broadly neutralizing antibodies target a haemagglutinin anchor epitope

artículo científico

C5-methylation of cytosine in B-DNA thermodynamically and kinetically stabilizes BI.

artículo científico publicado en 2003

CACNA1D de novo mutations in autism spectrum disorders activate Cav1.3 L-type calcium channels

artículo científico publicado en 2014

CDR-H3 loop ensemble in solution - conformational selection upon antibody binding

artículo científico publicado en 2019

CaB2 S4 O16 : A Borosulfate Exhibiting a New Structure Type with Phyllosilicate Analogue Topology.

artículo científico publicado en 2017

Carbonic Acid in the Gas Phase and Its Astrophysical Relevance ⬇️

artículo científico publicado el 27 de febrero de 1998

Carbonic acid monoethyl ester as a pure solid and its conformational isomerism in the gas-phase.

artículo científico publicado en 2017

Characterisation of Nox4 inhibitors from edible plants.

artículo científico publicado en 2013

Characterization of the vitamin E-binding properties of human plasma afamin

artículo científico publicado en 2002

Characterizing Protease Specificity: How Many Substrates Do We Need?

artículo científico publicado en 2015

Characterizing the Diversity of the CDR-H3 Loop Conformational Ensembles in Relationship to Antibody Binding Properties

artículo científico publicado en 2018

Charge Anisotropy: Where Atomic Multipoles Matter Most

artículo científico publicado en 2014

Chlorophyll Catabolites in Fall Leaves of the Wych Elm Tree Present a Novel Glycosylation Motif

scientific article published on 29 April 2016

Chlorophyll-Derived Yellow Phyllobilins of Higher Plants as Medium-Responsive Chiral Photoswitches

artículo científico publicado en 2016

Cleavage entropy as quantitative measure of protease specificity

artículo científico publicado en 2013

Cobaltocenylidene: A Mesoionic Metalloceno Carbene, Stabilized in a Gold(III) Complex.

artículo científico publicado en 2018

Coil-Globule Transition Thermodynamics of Poly(N-isopropylacrylamide)

scientific article published on 07 October 2019

Comparative Molecular Field Analysis of Haptens Docked to the Multispecific Antibody IgE(Lb4)

scientific article published on 01 September 1996

Comparative docking studies on ligand binding to the multispecific antibodies IgE-La2 and IgE-Lb4

artículo científico publicado en 1996

Comparative molecular field analysis of artemisinin derivatives: ab initio versus semiempirical optimized structures

artículo científico publicado en 1998

Complementary assays helping to overcome challenges for identifying neuraminidase inhibitors

Complex of B-DNA with polyamides freezes DNA backbone flexibility

artículo científico publicado en 2001

Computer-guided approach to access the anti-influenza activity of licorice constituents

artículo científico

Conformational Flexibility Differentiates Naturally Occurring Bet v 1 Isoforms

artículo científico publicado en 2017

Conformational flexibility correlates with glucose tolerance for point mutations in β-glucosidases - a computational study

scientific article published on 10 March 2020

Cooperative effects on the formation of intercalation sites

artículo científico publicado en 2004

Crystal structure of Pla l 1 reveals both structural similarity and allergenic divergence within the Ole e 1-like protein family

artículo científico publicado en 2016

Cu[B2(SO4)4] and Cu[B(SO4)2(HSO4)] - two silicate analogue borosulfates differing in their dimensionality: a comparative study of stability and acidity

artículo científico publicado en 2018

DNA minor groove pharmacophores describing sequence specific properties

artículo científico publicado en 2007

DPPC-cholesterol phase diagram using coarse-grained Molecular Dynamics simulations.

artículo científico publicado en 2016

Daunomycin intercalation stabilizes distinct backbone conformations of DNA

artículo científico publicado en 2004

Decomposing anharmonicity and mode-coupling from matrix effects in the IR spectra of matrix-isolated carbon dioxide and methane

artículo científico publicado en 2020

Deriving static atomic multipoles from the electrostatic potential

artículo científico publicado en 2013

Determinants of Macromolecular Specificity from Proteomics-Derived Peptide Substrate Data.

artículo científico publicado en 2016

Development of anti-viral agents using molecular modeling and virtual screening techniques

artículo científico publicado en 2011

Different electrostatic descriptors in comparative molecular field analysis: A comparison of molecular electrostatic and coulomb potentials

artículo científico publicado en 1996

Discovery and Characterization of Diazenylaryl Sulfonic Acids as Inhibitors of Viral and Bacterial Neuraminidases.

artículo científico publicado en 2017

Discovery of Retinoic Acid-Related Orphan Receptor γt Inverse Agonists via Docking and Negative Image-Based Screening

scientific article published on 11 June 2018

Dispersion dominated halogen-π interactions: energies and locations of minima.

artículo científico publicado en 2010

Double hydrogen tunneling revisited: the breakdown of experimental tunneling criteria

artículo científico publicado en 2004

Dynamic regulation of phenylalanine hydroxylase by simulated redox manipulation

artículo científico publicado en 2012

Dynamics Govern Specificity of a Protein-Protein Interface: Substrate Recognition by Thrombin

artículo científico publicado en 2015

Effects of pooling samples on the performance of classification algorithms: a comparative study

artículo científico publicado en 2012

Elbow flexibility and ligand-induced domain rearrangements in antibody Fab NC6.8: large effects of a small hapten

artículo científico publicado en 2000

Electrostatic recognition in substrate binding to serine proteases.

artículo científico publicado en 2018

Energetic and stereochemical effects of the protein environment on substrate: a theoretical study of methylmalonyl-CoA mutase

scientific article published on 01 January 2003

Enthalpic and Entropic Contributions to Hydrophobicity

artículo científico publicado en 2016

Entropy from state probabilities: hydration entropy of cations

artículo científico publicado en 2013

Entropy in specificity and thermodynamics of binding

artículo científico publicado en 2014

Essential role of a conserved aspartate for the enzymatic activity of plasmanylethanolamine desaturase

artículo científico publicado en 2022

Evaporation cycle experiments--a simulation of salt-induced peptide synthesis under possible prebiotic conditions

artículo científico publicado en 1993

Exocyclic groups in the minor groove influence the backbone conformation of DNA.

artículo científico publicado en 2001

Exploring HBr ionization at the molecular level

artículo científico publicado en 2003

Extended method for adiabatic mode reordering

artículo científico publicado en 2003

FAH domain containing protein 1 (FAHD-1) is required for mitochondrial function and locomotion activity in C. elegans

artículo científico publicado en 2015

Fold stability during endolysosomal acidification is a key factor for allergenicity and immunogenicity of the major birch pollen allergen

artículo científico publicado en 2016

Gaining in pan-affinity towards sigma 1 and sigma 2 receptors. SAR studies on arylalkylamines.

artículo científico publicado en 2016

Helix morphology changes in B-DNA induced by spontaneous B(I)<==>B(II) substrate interconversion

scientific article published on 01 October 1999

Heteroaromatic π-stacking energy landscapes.

artículo científico publicado en 2014

Heteroligation of a mouse monoclonal IgE antibody (La2) with small molecules, analysed by computer-aided automated docking

artículo científico publicado en 1996

High-Pressure Synthesis and Characterization of the Ammonium Yttrium Borate (NH4)YB8O14.

artículo científico publicado en 2017

High-Pressure Synthesis of Cd(NH₃)₂[B₃O₅(NH₃)]₂: Pioneering the Way to the Substance Class of Ammine Borates

artículo científico publicado en 2015

Highly Electrophilic, Catalytically Active and Redox-Responsive Cobaltoceniumyl and Ferrocenyl Triazolylidene Coinage Metal Complexes.

artículo científico publicado en 2017

How To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information

artículo científico publicado en 2009

Hydration of Aromatic Heterocycles as an Adversary of π-Stacking

artículo científico publicado en 2019

Hydration of hydroxypyrrole influences binding of ImHpPyPy-beta-Dp polyamide to DNA.

artículo científico publicado en 2003

Hydration thermodynamics of cytosolic phospholipase A2 GIVA predict its membrane-associated parts and its highly hydrated binding site

artículo científico publicado en 2020

Hydrogen-bonding patterns of minor groove-binder-DNA complexes reveal criteria for discovery of new scaffolds

artículo científico publicado en 2009

Identification of FAH domain-containing protein 1 (FAHD1) as oxaloacetate decarboxylase

artículo científico publicado en 2015

Identification of PPARgamma partial agonists of natural origin (I): development of a virtual screening procedure and in vitro validation

artículo científico publicado en 2012

Identification of dual Sigma1 receptor modulators/acetylcholinesterase inhibitors with antioxidant and neurotrophic properties, as neuroprotective agents

scientific article published on 08 September 2018

Identification of novel functional inhibitors of acid sphingomyelinase

artículo científico publicado en 2011

Identification of novel liver X receptor activators by structure-based modeling

artículo científico publicado en 2012

Implementation of the Freely Jointed Chain Model to Assess Kinetics and Thermodynamics of Thermosensitive Coil-Globule Transition by Markov States

artículo científico publicado en 2021

Independent Metrics for Protein Backbone and Side-Chain Flexibility: Time Scales and Effects of Ligand Binding

artículo científico publicado en 2015

Indirect readout of the trp-repressor-operator complex by B-DNA's backbone conformation transitions

artículo científico publicado en 2002

Influence of backbone conformations of human carbonic anhydrase II on carbon dioxide hydration: hydration pathways and binding of bicarbonate.

artículo científico publicado en 2003

Influence of netropsin's charges on the minor groove width of d(CGCGAATTCGCG)2.

artículo científico publicado en 2001

Influenza neuraminidase: a druggable target for natural products

artículo científico

Interface dynamics explain assembly dependency of influenza neuraminidase catalytic activity.

artículo científico publicado en 2013

Kinetic barriers in the isomerization of substituted ureas: implications for computer-aided drug design

artículo científico publicado en 2016

Ligand binding by antibody IgE Lb4: assessment of binding site preferences using microcalorimetry, docking, and free energy simulations.

artículo científico publicado en 1999

Ligand binding modulates the structural dynamics and compactness of the major birch pollen allergen.

artículo científico publicado en 2014

Ligand-induced domain movement in an antibody Fab: molecular dynamics studies confirm the unique domain movement observed experimentally for Fab NC6.8 upon complexation and reveal its segmental flexibility

artículo científico publicado en 1998

Limits to molecular matched-pair analysis: the experimental uncertainty case

artículo científico publicado en 2014

Localization of Millisecond Dynamics: Dihedral Entropy from Accelerated MD.

artículo científico publicado en 2016

M.TaqI facilitates the base flipping via an unusual DNA backbone conformation

artículo científico publicado en 2005

Matched Peptides: Tuning Matched Molecular Pair Analysis for Biopharmaceutical Applications

artículo científico publicado en 2015

Matched molecular pair analysis: significance and the impact of experimental uncertainty

artículo científico publicado en 2014

Matrix isolation studies of carbonic acid--the vapor phase above the β-polymorph.

artículo científico publicado en 2013

Mechanism of Olefin Metathesis with Neutral and Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes

scientific article published on 09 May 2019

Mechanisms Responsible for ω-Pore Currents in Cav Calcium Channel Voltage-Sensing Domains.

artículo científico publicado en 2017

Minor groove binders and drugs targeting proteins cover complementary regions in chemical shape space

artículo científico publicado en 2011

Modeling anhydrous and aqua copper(II) amino acid complexes: a new molecular mechanics force field parametrization based on quantum chemical studies and experimental crystal data.

artículo científico publicado en 2003

Molecular Dynamics Gives New Insights into the Glucose Tolerance and Inhibition Mechanisms on β-Glucosidases

artículo científico publicado en 2019

Molecular docking studies of natural cholinesterase-inhibiting steroidal alkaloids from Sarcococca saligna

artículo científico publicado en 2003

Molecular dynamics simulation studies of novel β-lactamase inhibitor.

artículo científico

N-Heterocyclic Carbene Gold(I) Complexes: Mechanism of the Ligand Scrambling Reaction and Their Oxidation to Gold(III) in Aqueous Solutions

scientific article published on 02 October 2020

New High-Pressure Gallium Borate Ga2B3O7(OH) with Photocatalytic Activity.

artículo científico publicado en 2015

Non-(13)CO2 targeted breath tests: a feasibility study

artículo científico publicado en 2014

Novel Types of Hypermodified Fluorescent Phyllobilins from Breakdown of Chlorophyll in Senescent Leaves of Grapevine (Vitis vinifera)

artículo científico publicado en 2018

Novel neuraminidase inhibitors: identification, biological evaluation and investigations of the binding mode

artículo científico publicado en 2011

One concept, three implementations of 3D pharmacophore-based virtual screening: distinct coverage of chemical search space

artículo científico publicado en 2010

Pathogenicity of de novo CACNA1D Ca2+ channel variants predicted from sequence co-variation

artículo científico publicado en 2024

Peptidic Macrocycles - Conformational Sampling and Thermodynamic Characterization.

artículo científico publicado en 2018

Polarizable and non-polarizable force fields: Protein folding, unfolding, and misfolding

artículo científico publicado en 2020

Polyreactive Broadly Neutralizing B cells Are Selected to Provide Defense against Pandemic Threat Influenza Viruses

artículo científico publicado en 2020

Porphyrin-LEGO®: synthesis of a hexafullereno-diporphyrin using porphyrins programmed for [4+2]-cycloaddition

artículo científico publicado en 2012

Precursors for cytochrome P450 profiling breath tests from an in silico screening approach

artículo científico publicado en 2014

Prediction of IgE(Lb4)-ligand complex structures by automated docking

artículo científico publicado en 1996

Prediction of blood:air and fat:air partition coefficients of volatile organic compounds for the interpretation of data in breath gas analysis

artículo científico publicado en 2016

Prediction of the structure of human Janus kinase 2 (JAK2) comprising the two carboxy-terminal domains reveals a mechanism for autoregulation

artículo científico publicado en 2001

Profiling selectivity of chagasin mutants towards cysteine proteases cruzain or cathepsin L through molecular dynamics simulations

scientific article published on 25 July 2020

Protease Inhibitors in View of Peptide Substrate Databases

artículo científico publicado en 2016

PvuII-endonuclease induces structural alterations at the scissile phosphate group of its cognate DNA.

artículo científico publicado en 2002

Pyro-Phyllobilins - Elusive Chlorophyll Catabolites Lacking a Critical Carboxylate Function of the Natural Chlorophylls

artículo científico publicado en 2018

Qualitative prediction of blood-brain barrier permeability on a large and refined dataset

artículo científico publicado en 2011

Quantitative Correlation of Conformational Binding Enthalpy with Substrate Specificity of Serine Proteases

artículo científico publicado en 2015

Quantitative analysis of the structural requirements for blockade of the N-methyl-D-aspartate receptor at the phencyclidine binding site

artículo científico publicado en 1998

Raman spectroscopic study of the phase transition of amorphous to crystalline beta-carbonic acid

artículo científico

Reciprocal regulation of PKA and Rac signaling ⬇️

artículo científico publicado el 8 de mayo de 2013

STACKED - Solvation Theory of Aromatic Complexes as Key for Estimating Drug Binding

scientific article published on 19 March 2020

Sequence diversity of NanA manifests in distinct enzyme kinetics and inhibitor susceptibility

artículo científico publicado en 2016

Sequence-specific positions of water molecules at the interface between DNA and minor groove binders

artículo científico publicado en 2008

Sodium-induced population shift drives activation of thrombin

scientific article published on 23 January 2020

Solvation Free Energy as a Measure of Hydrophobicity: Application to Serine Protease Binding Interfaces

artículo científico publicado en 2019

Specificity of a protein-protein interface: local dynamics direct substrate recognition of effector caspases

artículo científico publicado en 2013

Specificity of a protein–protein interface: Local dynamics direct substrate recognition of effector caspases

artículo científico publicado en 2014

Spectroscopic observation of matrix-isolated carbonic acid trapped from the gas phase

artículo científico publicado en 2010

Stabilizing of a globular protein by a highly complex water network: a molecular dynamics simulation study on factor Xa.

artículo científico publicado en 2010

Stepwise induced fit in the pico- to nanosecond time scale governs the complexation of the even-skipped transcriptional repressor homeodomain to DNA.

artículo científico publicado en 2003

Strong nonadditivity as a key structure-activity relationship feature: distinguishing structural changes from assay artifacts

artículo científico publicado en 2015

Structural Basis of the Immunological Cross-Reactivity between Kiwi and Birch Pollen

artículo científico publicado en 2023

Structural basis for the bi-functionality of human oxaloacetate decarboxylase FAHD1

article

Structure of the Major Apple Allergen Mal d 1

artículo científico publicado en 2017

Substrate sequences tell similar stories as binding cavities: commentary

artículo científico publicado en 2013

Substrate-driven mapping of the degradome by comparison of sequence logos

artículo científico publicado en 2013

The Hydrogenobyric Acid Structure Reveals the Corrin Ligand as an Entatic State Module Empowering B12 Cofactors for Catalysis

artículo científico publicado en 2019

The N6-methyl group of adenine further increases the BI stability of DNA compared to C5-methyl groups

artículo científico publicado en 2005

The Protein Data Bank (PDB), its related services and software tools as key components for in silico guided drug discovery

artículo científico publicado en 2008

The conformer substates of nonoriented B-type DNA in double helical poly(dG-dC)

artículo científico publicado en 2003

The flexibility of the protein neuraminidase opens new possibilities for drug development

artículo científico publicado en 2011

The fumarylacetoacetate hydrolase (FAH) superfamily of enzymes: multifunctional enzymes from microbes to mitochondria.

artículo científico publicado en 2018

The ground-state tunneling splitting of various carboxylic acid dimers.

artículo científico publicado en 2004

The impact of nitration on the structure and immunogenicity of the major birch pollen allergen Bet v 1.0101.

artículo científico publicado en 2014

The intermolecular anthracene-transfer in a regiospecific antipodal C60 difunctionalization

scientific article published on 19 May 2020

The reaction rate constant of chlorine nitrate hydrolysis

artículo científico publicado en 2001

Theoretical prediction of hydrogen bond strength for use in molecular modeling

artículo científico publicado en 2009

Thermosensitive Hydration of Four Acrylamide-Based Polymers in Coil and Globule Conformations

scientific article published on 15 October 2020

Toward Elimination of Discrepancies between Theory and Experiment: Anharmonic Rotational-Vibrational Spectrum of Water in Solid Noble Gas Matrices

scientific article published on 12 September 2019

Toward elimination of discrepancies between theory and experiment: the rate constant of the atmospheric conversion of SO3 to H2SO4.

artículo científico publicado en 2000

Toward novel inhibitors against KdsB: a highly specific and selective broad-spectrum bacterial enzyme.

artículo científico publicado en 2018

Towards an understanding of DNA recognition by the methyl-CpG binding domain 1.

artículo científico publicado en 2005

Towards the experimental decomposition rate of carbonic acid (H2CO3) in aqueous solution

artículo científico publicado en 2002

Transitions of CDR-L3 Loop Canonical Cluster Conformations on the Micro-to-Millisecond Timescale

scientific article published on 19 November 2019

Understanding Structure-Activity Relationships for Trypanosomal Cysteine Protease Inhibitors by Simulations and Free Energy Calculations

artículo científico publicado en 2018

Unexpected BII conformer substate population in unoriented hydrated films of the d(CGCGAATTCGCG)2 dodecamer and of native B-DNA from salmon testes

artículo científico publicado en 1999

Unique macrocycles in the Taiwan traditional Chinese medicine database

artículo científico publicado en 2015

VH -VL interdomain dynamics observed by computer simulations and NMR

artículo científico publicado en 2020

Water-mediated contacts in the trp-repressor operator complex recognition process

artículo científico publicado en 2004

Why Are Copper(II) Amino Acid Complexes Not Planar in Their Crystal Structures? An ab Initio and Molecular Mechanics Study

artículo científico publicado en 1999

Z-DNA's conformer substates revealed by FT-IR difference spectroscopy of nonoriented left-handed double helical poly(dG-dC)

artículo científico publicado en 2005

Zinc Substitution of Cobalt in Vitamin B12 : Zincobyric acid and Zincobalamin as Luminescent Structural B12 -Mimics

scientific article published on 04 September 2019

pH-Dependent Protonation of the Phl p 6 Pollen Allergen Studied by NMR and cpH-aMD

scientific article published on 12 September 2019

pyPolyBuilder: Automated Preparation of Molecular Topologies and Initial Configurations for Molecular Dynamics Simulations of Arbitrary Supramolecules

scientific article published in 2021

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