Maria Pechlaner

Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2020-2024
Publications (10 Years): 8

Top Topics

Aqueous Solution

High Resolution

Molecular Dynamics

Top Venues

Journal of chemical information and modeling

Journal of computational chemistry

The journal of physical chemistry. B

This page only lists publications with an associated author ORCID identifier.

Publications

Maria Pechlaner, Wilfred F van Gunsteren, Lorna J Smith, Bartosz Stankiewicz, Lukas N Wirz, Niels Hansen
Molecular Structure Refinement Based on Residual Dipolar Couplings: A Comparison of the Molecular Rotational-Sampling Method with the Alignment-Tensor Approach. Journal of chemical information and modeling (2024)
Maria Pechlaner, Wilfred F van Gunsteren, Lorna J Smith, Bartosz Stankiewicz, Lukas N Wirz, Niels Hansen
Molecular Structure Refinement Based on Residual Dipolar Couplings: A Comparison of the Molecular Rotational-Sampling Method with the Alignment-Tensor Approach. Journal of chemical information and modeling 64 (12) (2024)
Wilfred F van Gunsteren, Maria Pechlaner, Lorna J Smith, Bartosz Stankiewicz, Niels Hansen
A Method to Derive Structural Information on Molecules from Residual Dipolar Coupling NMR Data. The journal of physical chemistry. B 126 (21) (2022)
Maria Pechlaner, Wilfred F van Gunsteren, Niels Hansen, Lorna J Smith
Molecular dynamics simulation or structure refinement of proteins: are solvent molecules required? A case study using hen lysozyme. European biophysics journal : EBJ 51 (3) (2022)
Maria Pechlaner, Wilfred F van Gunsteren
On the use of intra-molecular distance and angle constraints to lengthen the time step in molecular and stochastic dynamics simulations of proteins. Proteins (2021)
Maria Pechlaner, Chris Oostenbrink, Wilfred F van Gunsteren
On the use of multiple-time-step algorithms to save computing effort in molecular dynamics simulations of proteins. Journal of computational chemistry 42 (18) (2021)
Maria Pechlaner, Wilfred F van Gunsteren
Algorithms to apply dihedral-angle constraints in molecular or stochastic dynamics simulations. The Journal of chemical physics 152 (2) (2020)
Maria Pechlaner, Andreas P Dorta, Zhixiong Lin, Victor H Rusu, Wilfred F van Gunsteren
A method to apply bond-angle constraints in molecular dynamics simulations. Journal of computational chemistry 42 (6) (2020)