55 citations · 95 across the 4 of their papers we have counts for
4 papers
Odd-even effect in n-alkane systems: A molecular dynamics study
I. Dhiman, Marcella C. Berg, Loukas Petridis +2
Alternation in various properties of n-alkanes (CnH2n+2) as a function of carbon content (n) is termed odd-even effect. Here, we report a comprehensive molecular dynamics simulatio…
Ubiquitous Dynamical Time Asymmetry in Measurements on Materials and Biological Systems
Alessio Lapolla, Jeremy C. Smith, Aljaž Godec
Many measurements on soft condensed matter (e.g., biological and materials) systems track low-dimensional observables projected from the full system phase space as a function of ti…
GPU-Accelerated Drug Discovery with Docking on the Summit Supercomputer: Porting, Optimization, and Application to COVID-19 Research
Scott LeGrand, Aaron Scheinberg, Andreas F. Tillack +12
Protein-ligand docking is an in silico tool used to screen potential drug compounds for their ability to bind to a given protein receptor within a drug-discovery campaign. Experime…
Long-Time Mean Square Displacements in Proteins
Derya Vural, Liang Hong, Jeremy C. Smith +1
We propose a method for obtaining the intrinsic, long time mean square displacement (MSD) of atoms and molecules in proteins from finite time molecular dynamics (MD) simulations. T…