• Publications
  • Influence
Aqueous ionic liquids and their effects on protein structures: an overview on recent theoretical and experimental results.
  • J. Smiatek
  • Chemistry, Medicine
  • Journal of physics. Condensed matter : an…
  • 12 May 2017
Ionic liquids (ILs) are used in a variety of technological and biological applications. Recent experimental and simulation results reveal the influence of aqueous ionic liquids on the stability ofExpand
  • 44
  • 2
Peptides in the presence of aqueous ionic liquids: tunable co-solutes as denaturants or protectants?
We studied the stability of a small β-hairpin peptide under the influence of an aqueous 1-ethyl-3-methylimidazolium acetate ([EMIM](+)[ACE](-)) solution via all-atom molecular dynamics simulations inExpand
  • 29
  • 2
  • PDF
Aqueous ionic liquids and their influence on peptide conformations: denaturation and dehydration mechanisms.
Low concentrated aqueous ionic liquids (ILs) and their influence on protein structures have attracted a lot of interest over the last few years. This can be mostly attributed to the fact that aqueousExpand
  • 26
  • 2
  • PDF
Properties of compatible solutes in aqueous solution.
We have performed Molecular Dynamics simulations of ectoine, hydroxyectoine and urea in explicit solvent. Special attention has been spent on the local surrounding structure of water molecules. OurExpand
  • 57
  • 1
  • PDF
Calculation of free energy landscapes: A histogram reweighted metadynamics approach
TLDR
We present an efficient method for the calculation of free energy landscapes. Expand
  • 24
  • 1
  • PDF
A refined polarizable water model for the coarse-grained MARTINI force field with long-range electrostatic interactions.
We present a refined version of the polarizable Martini water model - coined refPOL - designed specifically for the use with long-range electrostatics. The refPOL model improves the agreement withExpand
  • 25
  • 1
Nudged-elastic band used to find reaction coordinates based on the free energy.
Transition paths characterize chemical reaction mechanisms. In this paper, we present a new method to find mean reaction paths based on the free energy. A nudged elastic band (NEB) is optimized usingExpand
  • 23
  • 1
Microphase separation and the formation of ion conductivity channels in poly(ionic liquid)s: A coarse-grained molecular dynamics study.
We study generic properties of poly(ionic liquid)s (PILs) via coarse-grained molecular dynamics simulations in bulk solution and under confinement. The influence of different side chain lengths onExpand
  • 12
  • 1
Electrolyte solvents for high voltage lithium ion batteries: ion correlation and specific anion effects in adiponitrile.
We studied dynamic and structural properties of two lithium conducting salts in the aprotic organic solvent adiponitrile by a combination of atomistic molecular dynamics (MD) simulations, quantumExpand
  • 12
  • 1
Towards a Digital Bioprocess Replica: Computational Approaches in Biopharmaceutical Development and Manufacturing.
TLDR
In this review, we shed more light on digital bioprocess replicas in addition to standard unit operation models and discuss their strengths and weaknesses. Expand
  • 2
  • 1