156 citations · 1.1k across the 23 of their papers we have counts for
23 papers
Isolating Chemical Reaction Mechanism as a Variable with Reactive Coarse-Grained Molecular Dynamics: Step-Growth versus Chain-Growth Polymerization
John J. Karnes, Todd H. Weisgraber, Caitlyn C. Cook +7
We present a general approach to isolate chemical reaction mechanism as an independently controllable variable across chemically distinct systems. Modern approaches to reduce the c…
Directional Statistics of Preferential Orientations of Two Shapes in Their Aggregate and Its Application to Study Preferential Attachment of Nanoparticles
Ali Esmaieeli Sikaroudi, David A. Welch, Taylor Woehl +4
Nanoscientists have long conjectured that adjacent nanoparticles aggregate with one another in certain preferential directions during a chemical synthesis of nanoparticles, which i…
The Raspberry model for protein-like particles: ellipsoids and confinement in cylindrical pores
Vincent Ustach, Roland Faller
The study of protein mass transport via atomistic simulation requires time and length scales beyond the computational capabilities of modern computer systems. The raspberry model f…
Mechanism of the fcc-hcp Phase Transformation in Solid Ar
Bingxi Li, Guangrui Qian, Artem R. Oganov +2
We present an atomistic description of the {\it fcc}--to--{\it hcp} transformation mechanism in solid argon (Ar) obtained from transition path sampling molecular dynamics simulatio…
Investigating Interactions of Biomembranes and Alcohols: A Multiscale Approach
Allison N. Dickey, Roland Faller
We study the interaction of lipid bilayers with short chain alcohols using molecular dynamics on different length scales. We use detailed atomistic modeling and modeling on the len…
Under the influence of alcohol: The effect of ethanol and methanol on lipid bilayers
Michael Patra, Emppu Salonen, Emma Terama +4
Extensive microscopic molecular dynamics simulations have been performed to study the effects of short-chain alcohols, methanol and ethanol, on two different fully hydrated lipid b…