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List of works by Waldemar Kulig

A sodium atom in a large water cluster: Electron delocalization and infrared spectra

scientific article published on 01 April 2008

A ‘clusters-in-liquid’ method for calculating infrared spectra identifies the proton-transfer mode in acidic aqueous solutions ⬇️

scientific article published on November 25, 2012

Absorption profile and femtosecond intraband relaxation of the intense upper Davydov component in oligothiophenes

scientific article published on 10 November 2010

Bobbing of Oxysterols: Molecular Mechanism for Translocation of Tail-Oxidized Sterols through Biological Membranes.

scientific article published on 13 February 2018

Both Zundel and Eigen isomers contribute to the IR spectrum of the gas-phase H9O4+ cluster

scientific article published on 27 December 2013

Cholesterol Protects the Oxidized Lipid Bilayer from Water Injury: An All-Atom Molecular Dynamics Study

scientific article published on 17 March 2018

Cholesterol oxidation products and their biological importance

scientific article published on 5 March 2016

Cholesterol under oxidative stress—How lipid membranes sense oxidation as cholesterol is being replaced by oxysterols

scientific article published on 17 March 2015

Cis and trans unsaturated phosphatidylcholine bilayers: A molecular dynamics simulation study

article

Complex Behavior of Phosphatidylcholine-Phosphatidic Acid Bilayers and Monolayers: Effect of Acyl Chain Unsaturation

scientific article published on 16 April 2019

Deciphering the infrared spectrum of the protonated water pentamer and the hybrid Eigen-Zundel cation

scientific article published on 01 March 2014

Effect of Phosphatidic Acid on Biomembrane: Experimental and Molecular Dynamics Simulations Study

scientific article published on 23 July 2015

Excited-state polarizability in crystalline sexithiophene: Charge-transfer and vibronic effects

Experimental determination and computational interpretation of biophysical properties of lipid bilayers enriched by cholesteryl hemisuccinate

scientific article published on 25 October 2014

Functionalization of the Parylene C Surface Enhances the Nucleation of Calcium Phosphate: Combined Experimental and Molecular Dynamics Simulations Approach

scientific article published on 05 March 2020

How To Minimize Artifacts in Atomistic Simulations of Membrane Proteins, Whose Crystal Structure Is Heavily Engineered: β₂-Adrenergic Receptor in the Spotlight.

scientific article

How to minimize dye-induced perturbations while studying biomembrane structure and dynamics: PEG linkers as a rational alternative

scientific article published on 18 July 2018

How well does cholesteryl hemisuccinate mimic cholesterol in saturated phospholipid bilayers?

Intermediate vibronic coupling in charge transfer states: Comprehensive calculation of electronic excitations in sexithiophene crystal

scientific article published on 01 June 2011

Intraband relaxation of Frenkel excitons in sexithiophene crystals

scientific article published on 29 September 2009

Mcl-1 and Bok transmembrane domains: Unexpected players in the modulation of apoptosis

scientific article published on 22 October 2020

Mechanism of allosteric regulation of β2-adrenergic receptor by cholesterol

scientific article

Molecular Dynamics Insights into Water-Parylene C Interface: Relevance of Oxygen Plasma Treatment for Biocompatibility.

scientific article published in May 2017

Multiscale Simulations of Biological Membranes: The Challenge To Understand Biological Phenomena in a Living Substance

scientific article published on 12 March 2019

Oxysterols Versus Cholesterol in Model Neuronal Membrane. I. The Case of 7-Ketocholesterol. The Langmuir Monolayer Study.

scientific article published on 31 August 2017

Physiologically-relevant levels of sphingomyelin, but not GM1, induces a β-sheet-rich structure in the amyloid-β(1-42) monomer.

scientific article published on 4 April 2018

Reactivity of a sodium atom in vibrationally excited water clusters: An ab initio molecular dynamics study

article

Reduced level of docosahexaenoic acid shifts GPCR neuroreceptors to less ordered membrane regions

scientific article published on 20 May 2019

Rigorous computational study reveals what docking overlooks: Double trouble from membrane association in protein kinase C modulators

scientific article published on 11 September 2020

Spectral shape of intense exciton absorption in oligothiophene crystals

scientific article published on 25 March 2009

Steric and electronic effects in the host-guest hydrogen bonding in clathrate hydrates

scientific article published on 07 February 2011

Tail-Oxidized Cholesterol Enhances Membrane Permeability for Small Solutes

scientific article published on 17 August 2020

The role of hydrophobic matching on transmembrane helix packing in cells

scientific article published on 02 November 2017

Topologies, structures and parameter files for lipid simulations in GROMACS with the OPLS-aa force field: DPPC, POPC, DOPC, PEPC, and cholesterol

scientific article

Toward Atomistic Resolution Structure of Phosphatidylcholine Headgroup and Glycerol Backbone at Different Ambient Conditions

scientific article

Unbound exciton–phonon states in oligothiophene crystals – A model approach for spectroscopic purposes

scientific article published in January 2008

Unusual features of the quaterthiophene electro‐absorption spectrum

scientific article published on 11 December 2008

Vibronic coupling in Frenkel and charge-transfer states of oligothiophene crystals

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