426 citations · 528 across the 6 of their papers we have counts for
6 papers
Improved Kelbg Potentials for and Application to Carbon Plasmas
Heather D. Whitley, Michael S. Murillo, John I. Castor +5
In this work, we present a general form for the electron-ion diffractive potential derived from the quantum pair density matrix and fit to the improved Kelbg potential for atomic n…
Identifying Orientation-specific Lipid-protein Fingerprints using Deep Learning
Fikret Aydin, Konstantia Georgouli, Gautham Dharuman +5
Improved understanding of the relation between the behavior of RAS and RAF proteins and the local lipid environment in the cell membrane is critical for getting insights into the m…
Dynamic Density Functional Theory of Multicomponent Cellular Membranes
Liam G. Stanton, Tomas Oppelstrup, Timothy S. Carpenter +4
We present a continuum model trained on molecular dynamics (MD) simulations for cellular membranes composed of an arbitrary number of lipid types. The model is constructed within t…
Atoms in the Surf: Molecular Dynamics Simulation of the Kelvin-Helmholtz Instability using 9 Billion Atoms
D. F. Richards, L. D. Krauss, W. H. Cabot +5
We present a fluid dynamics video showing the results of a 9-billion atom molecular dynamics simulation of complex fluid flow in molten copper and aluminum. Starting with an atomic…
Molecular Dynamics Simulations of Temperature Equilibration in Dense Hydrogen
J. N. Glosli, F. R. Graziani, R. M. More +7
The temperature equilibration rate in dense hydrogen (for both T_{i}>T_{e} and T_i<T_e) has been calculated with molecular dynamics simulations for temperatures between 10 and 600…
Comments on PPPM, FMM, and the Ewald Method for Large Periodic Coulombic Systems
E. L. Pollock, Jim Glosli
The three most common methods, Ewald, fast multipole (FMM) and the particle-particle particle-mesh (PPPM), used to compute the interactions in many body Coulombic systems are compa…