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Maria Pechlaner

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2020 – today

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2024
[j4]
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  - journals/jcisd/PechlanerGSSWH24
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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. J. Chem. Inf. Model. 64(12): 4781-4801 (2024)
2021
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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. J. Comput. Chem. 42(6): 418-434 (2021)
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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. J. Comput. Chem. 42(18): 1263-1282 (2021)

2010 – 2019

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2015
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Maria Pechlaner, Chris Oostenbrink:
Multiple Binding Poses in the Hydrophobic Cavity of Bee Odorant Binding Protein AmelOBP14. J. Chem. Inf. Model. 55(12): 2633-2643 (2015)

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