134 citations · 279 across the 12 of their papers we have counts for
4 papers · 1 filter
Diffusion and Spectroscopy of H in Myoglobin
Jiri Käser, Kai Töpfer, Markus Meuwly
The diffusional dynamics and vibrational spectroscopy of molecular hydrogen (H) in myoglobin (Mb) is characterized. Hydrogen has been implicated in a number of physiologically…
Energy Relaxation of NO in Gaseous, Supercritical and Liquid Xenon and SF
Kai Töpfer, Shyamsunder Erramilli, Lawrence D. Ziegler +1
Rotational and vibrational energy relaxation (RER and VER) of NO embedded in xenon and SF environments ranging from the gas phase to the liquid, including the supercritical…
Kernel-based Minimal Distributed Charges: A Conformationally Dependent ESP-Model for Molecular Simulations
Eric Boittier, Kai Töpfer, Mike Devereux +1
A kernel-based method (kernelized minimal distributed charge model - kMDCM) to represent the molecular electrostatic potential (ESP) in terms of off-center point charges whose posi…
SCN as a Local Probe of Protein Structural Dynamics
Sena Aydin, Seyedeh Maryam Salehi, Kai Töpfer +1
The dynamics of lysozyme is probed by attaching -SCN to all alanine-residues. The 1-dimensional infrared spectra exhibit frequency shifts in the position of the maximum absorption…