Zobrazeno 1 - 10
of 13
pro vyhledávání: '"Christoph Hölzl"'
Autor:
Ravi Tripathi, Laura Durán Caballero, Ricardo Pérez de Tudela, Christoph Hölzl, Dominik Marx
Publikováno v:
ACS Omega, Vol 6, Iss 19, Pp 12676-12683 (2021)
Externí odkaz:
https://doaj.org/article/8229520e0ea74578b63e7ae8b94bb8cb
Publikováno v:
ACS Omega
ACS Omega, Vol 6, Iss 19, Pp 12676-12683 (2021)
ACS Omega, Vol 6, Iss 19, Pp 12676-12683 (2021)
Charge separation under solvation stress conditions is a fundamental process that comes in many forms in doped water clusters. Yet, the mechanism of intramolecular charge separation, where constraints due to the molecular structure might be intricate
Publikováno v:
Physical chemistry chemical physics : PCCP. 23(37)
A multitude of distinct physical processes and molecular mechanisms have been introduced in the past in an effort to understand the unusual dielectric loss spectrum of water with its pronounced peak at roughly 20 GHz. Our computer simulations includi
Autor:
Fabio Novelli, Harald Forbert, Martina Havenith, Claudius Hoberg, Christoph Hölzl, Sho Imoto, Hendrik Vondracek, Inga Kolling, Dominik Marx, Serena R. Alfarano, Gerhard Schwaab, Pascale Roy, Jean-Blaise Brubach, Federico Sebastiani, Lukas Knake
Publikováno v:
Physical chemistry chemical physics : PCCP. 23(19)
Trimethylamine N-oxide (TMAO) is a well known osmolyte in nature, which is used by deep sea fish to stabilize proteins against High Hydrostatic Pressure (HHP). We present a combined ab initio molecular dynamics, force field molecular dynamics, and TH
Autor:
Michael Paulus, Christoph Hölzl, Paul Salmen, Julia Nase, Metin Tolan, Dominik Horinek, Florian J. Wirkert
Publikováno v:
Angewandte Chemie International Edition. 56:12958-12961
We have gained new insight into the so-called hydrophobic gap, a molecularly thin region of decreased electron density at the interface between water and a solid hydrophobic surface, by X-ray reflectivity experiments and molecular dynamics simulation
Autor:
Patrick Kibies, Sho Imoto, Christoph Held, Julia Nase, Michael Paulus, Dominik Horinek, Dominik Marx, Gabriele Sadowski, Christoph Hölzl, Michael Knierbein, Paul Salmen, Stefan M. Kast, Jan Noetzel
Publikováno v:
Biophysical chemistry. 254
Molecular simulations based on classical force fields are a powerful method for shedding light on the complex behavior of biomolecules in solution. When cosolutes are present in addition to water and biomolecules, subtle balances of weak intermolecul
Autor:
Dominik Marx, Hans Robert Kalbitzer, Patrick Kibies, Sho Imoto, Martin Hofmann, Dominik Horinek, Paul Hendrik Schummel, Nicolas Tielker, Tim Pongratz, Werner Kremer, Roland Winter, Markus Beck Erlach, Simon Kurrmann, Stefan M. Kast, Oliver Reiser, Lukas Eberlein, Christoph Hölzl
Publikováno v:
Biophysical Chemistry. 257:106258
Recent methodological progress in quantum-chemical calculations using the “embedded cluster reference interaction site model” (EC-RISM) integral equation theory is reviewed in the context of applying it as a solvation model for calculating pressu
Autor:
Christoph Hölzl, Dominik Horinek
Publikováno v:
Physical chemistry chemical physics : PCCP. 20(33)
A common feature of water close to nonpolar particles, at hydrophobic interfaces, and at the surface to its vapor is the signature of ice-like orientated water molecules. By forming ice-like orientations, the number of unsatisfied hydrogen bonds is m
Publikováno v:
The journal of physical chemistry. B. 122(22)
The intermolecular interactions and dynamics of aqueous 1,1-dimethyurea (1,1-DMU) solutions were studied by examining the concentration dependence of the solvent and solute relaxations detected by dielectric spectroscopy. Molecular dynamics simulatio
Autor:
Christian Sternemann, Michael Paulus, Julia Nase, Gabriele Sadowski, Christoph Hölzl, Michael Knierbein, Dominik Horinek, Christoph Held
Publikováno v:
Biophysical Chemistry. 253:106222
We present measurements, molecular dynamics (MD) simulations, and predictions using Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT) of the density of aqueous solutions in a pressure range from 1 bar to 5000 bar, a pressure regime that