Dr. Volker Knecht
The focus of our research is to use molecular dynamics (MD) simulations to understand biological systems at a (near-)atomic scale. MD simulations provide a wealth of details that can help to design and optimize synthetic systems with desired properties. We are particularly interested in membranes and proteins. Main recent achievements include the discovery of a serious force field issue concerning the interaction of salt ions with lipid bilayers which questions the findings from a wide range of (partially highly cited) simulation studies of the past decade. Very recently we have started to investigate the nanoclustering of lipid receptors in the absence and presence of protein ligands, as a pilot study to understand lipid- and protein mediated transmembrane signalling on a molecular level.
10 selected publications
- Mechanisms for allosteric activation of protease DegS by ligand binding and oligomerization as revealed from molecular dynamics simulations.
Lu C, Stock G, Volker Knecht V (2016).
Proteins 84, 1690-1705 (Cover Article).
- Free Energy of Lipid Bilayer Defects Affected by Alzheimer's Disease Associated Amyloid beta42 Monomers.
Pobandt T, Knecht V (2014).
J. Phys. Chem. B 118, 3507-3516.
- The free energy of nanopores in tense membranes.
Grafmueller A, Knecht V (2014).
Phys. Chem. Chem. Phys. 16, 11270-11278.
- Interbilayer repulsion forces between tension-free lipid bilayers from simulation.
Smirnova YG, Aeffner S, Risselada HJ, Salditt T, Marrink SJ, Mueller M, Knecht V (2013).
Soft Matter 45, 10705-10718.
- Macro- versus Microscopic View on the Electrokinetics of a Water-Membrane Interface.
Knecht V, Klasczyk B, Dimova R (2013).
Langmuir 29, 7939-7948.
- Specific Binding of Chloride Ions to Lipid Vesicles and Implications at Molecular Scale.
Knecht V, Klasczyk B (2013).
Biophys. J., 104, 818-824.
- Antimicrobial selectivity based on zwitterionic lipids and underlying balance of interactions.
von Deuster CIE, Knecht V (2012).
Biochim. Biophys. Acta - Biomembr. 1818, 2192-2201.
- Competing interactions for antimicrobial selectivity based on charge complementarity.
von Deuster CIE, Knecht V (2011).
Biochim. Biophys. Acta - Biomembr. 1808, 2867-2876.
- Prestalk transition states for membrane fusion at low hydration.
Smirnova YG, Marrink SJ, Lipowsky R, Knecht V (2010).
J. Am. Chem. Soc. 192, 6710-6718.
- Phase behavior of a phospholipid-fatty acid-water mixture studied in atomic detail.
Knecht V, Mark AE, Marrink SJ (2006).
J. Am. Chem. Soc. 128, 2030-2034.