103 citations · 161 across the 4 of their papers we have counts for
4 papers
Hydrogen Bond Networks Near Supported Lipid Bilayers from Vibrational Sum Frequency Generation Experiments and Atomistic Simulations
Merve Dogangun, Paul E. Ohno, Dongyue Liang +6
We report vibrational sum frequency generation spectra from supported lipid bilayers in which the OH and the CH stretching signals are probed at different salt concentrations. Atom…
Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization
Anders S. Christensen, Marcus Elstner, Qiang Cui
Semi-empirical quantum mechanical methods traditionally expand the electron density in a minimal, valence-only electron basis set. The minimal-basis approximation causes molecular…
Protein structural variation in computational models and crystallographic data
Dmitry A. Kondrashov, Adam W. Van Wynsberghe, Ryan M. Bannen +2
Normal mode analysis offers an efficient way of modeling the conformational flexibility of protein structures. Simple models defined by contact topology, known as elastic network m…
Optimization and evaluation of a coarse-grained model of protein motion using X-ray crystal data
Dmitry A. Kondrashov, Qiang Cui, George N. Phillips
Simple coarse-grained models, such as the Gaussian Network Model, have been shown to capture some of the features of equilibrium protein dynamics. We extend this model by using ato…