Publications by authors named "Maria Pechlaner"

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Use of Measured Residual Dipolar Couplings to Calculate Residual Dipolar Couplings for a Protein Structure: A Case Study Using Hen Egg-White Lysozyme.
Maria Pechlaner, Wilfred F van Gunsteren, Niels Hansen, Lorna J Smith

J Chem Inf Model· October 2025

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Correction to "Molecular Structure Refinement Based on Residual Dipolar Couplings: A Comparison of the Molecular Rotational-Sampling Method with the Alignment-Tensor Approach".
Maria Pechlaner, Wilfred F van Gunsteren, Lorna J Smith, Bartosz Stankiewicz, Lukas N Wirz

J Chem Inf Model· June 2025

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Correction to "Molecular Structure Refinement of a β-Heptapeptide Based on Residual Dipolar Couplings: The Challenge of Extracting Structural Information from Measured RDCs".
Maria Pechlaner, Wilfred F van Gunsteren, Lorna J Smith, Niels Hansen

J Phys Chem B· June 2025

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Molecular Structure Refinement of a ß-Heptapeptide Based on Residual Dipolar Couplings: The Challenge of Extracting Structural Information from Measured RDCs.
Maria Pechlaner, Wilfred F van Gunsteren, Lorna J Smith, Niels Hansen

J Phys Chem B· March 2025

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Molecular structure refinement based on residual dipolar couplings using magnetic-field rotational sampling.
Maria Pechlaner, Wilfred F van Gunsteren, Lorna J Smith, Niels Hansen

J Chem Phys· July 2024

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Molecular Structure Refinement Based on Residual Dipolar Couplings: A Comparison of the Molecular Rotational-Sampling Method with the Alignment-Tensor Approach.
Maria Pechlaner, Wilfred F van Gunsteren, Lorna J Smith, Bartosz Stankiewicz, Lukas N Wirz

J Chem Inf Model· June 2024

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A Method to Derive Structural Information on Molecules from Residual Dipolar Coupling NMR Data.
Wilfred F van Gunsteren, Maria Pechlaner, Lorna J Smith, Bartosz Stankiewicz, Niels Hansen

J Phys Chem B· June 2022

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Molecular dynamics simulation or structure refinement of proteins: are solvent molecules required? A case study using hen lysozyme.
Maria Pechlaner, Wilfred F van Gunsteren, Niels Hansen, Lorna J Smith

Eur Biophys J· April 2022

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On the use of intra-molecular distance and angle constraints to lengthen the time step in molecular and stochastic dynamics simulations of proteins.
Maria Pechlaner, Wilfred F van Gunsteren

Proteins· February 2022

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On the use of multiple-time-step algorithms to save computing effort in molecular dynamics simulations of proteins.
Maria Pechlaner, Chris Oostenbrink, Wilfred F van Gunsteren

J Comput Chem· July 2021

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A method to apply bond-angle constraints in molecular dynamics simulations.
Maria Pechlaner, Andreas P Dorta, Zhixiong Lin, Victor H Rusu, Wilfred F van Gunsteren

J Comput Chem· March 2021

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On the Effect of the Various Assumptions and Approximations used in Molecular Simulations on the Properties of Bio-Molecular Systems: Overview and Perspective on Issues.
Wilfred F van Gunsteren, Xavier Daura, Patrick F J Fuchs, Niels Hansen, Bruno A C Horta, Maria Pechlaner

Chemphyschem· February 2021

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Algorithms to apply dihedral-angle constraints in molecular or stochastic dynamics simulations.
Maria Pechlaner, Wilfred F van Gunsteren

J Chem Phys· January 2020

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Saturation Mutagenesis by Efficient Free-Energy Calculation.
Zuzana Jandova, Daniel Fast, Martina Setz, Maria Pechlaner, Chris Oostenbrink

J Chem Theory Comput· February 2018

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Exploring genetic suppression interactions on a global scale.
Jolanda van Leeuwen, Carles Pons, Joseph C Mellor, Takafumi N Yamaguchi, Helena Friesen, Maria Pechlaner

Science· November 2016

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Processing of complex N-glycans in IgG Fc-region is affected by core fucosylation.
Alexandra Castilho, Clemens Gruber, Andreas Thader, Chris Oostenbrink, Maria Pechlaner

MAbs· June 2016

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Studying metal ion binding properties of a three-way junction RNA by heteronuclear NMR.
Simona Bartova, Maria Pechlaner, Daniela Donghi, Roland K O Sigel

J Biol Inorg Chem· June 2016

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Multiple Binding Poses in the Hydrophobic Cavity of Bee Odorant Binding Protein AmelOBP14.
Maria Pechlaner, Chris Oostenbrink

J Chem Inf Model· December 2015

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Protonation-Dependent Base Flipping at Neutral pH in the Catalytic Triad of a Self-Splicing Bacterial Group II Intron.
Maria Pechlaner, Daniela Donghi, Veronika Zelenay, Roland K O Sigel

Angew Chem Int Ed Engl· August 2015

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Insights into structural features determining odorant affinities to honey bee odorant binding protein 14.
Andreas Schwaighofer, Maria Pechlaner, Chris Oostenbrink, Caroline Kotlowski, Can Araman

Biochem Biophys Res Commun· April 2014

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Structure and conformational dynamics of the domain 5 RNA hairpin of a bacterial group II intron revealed by solution nuclear magnetic resonance and molecular dynamics simulations.
Maria Pechlaner, Roland K O Sigel, Wilfred F van Gunsteren, Jožica Dolenc

Biochemistry· October 2013

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The structural stabilization of the κ three-way junction by Mg(II) represents the first step in the folding of a group II intron.
Daniela Donghi, Maria Pechlaner, Cinzia Finazzo, Bernd Knobloch, Roland K O Sigel

Nucleic Acids Res· February 2013

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Characterization of metal ion-nucleic acid interactions in solution.
Maria Pechlaner, Roland K O Sigel

Met Ions Life Sci· April 2012

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Can soaked-in scavengers protect metalloprotein active sites from reduction during data collection?
Sofia Macedo, Maria Pechlaner, Walther Schmid, Martin Weik, Katsuko Sato

J Synchrotron Radiat· March 2009

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