Other systems

Phytochemicals

Phytochemicals Initial structures for the five phytochemicals: capsaicin (cap), curucmin (cur), epigallocatechin gallate (EGCG), genistein (gen), and resveratrol (res); and those five phytochemicals in a POPC bilayer (512 POPC lipids, 6000 CG waters, and 48 phytochemicals each) simulated for 2 Ξs.

And the phytochemicals parameter file:

Docosane physisorption on graphite from heptane

System for simulation of preferred physisorption of long-chain alkane (6 beads, representing docosane) from short-chain alkane (2-bead, representing heptane).

Starting conformation contains 18,000 graphite surface particles (5 layers) GRAP, and in total 600 docosane molecules (DOCO) and 16,200 heptane molecules (OCT).

DNA strand

Double stranded DNA, 12 base pair

(provided by Syma Khalid)

Voltage sensitive dyes

Voltage sensitive dye Di-4-ASPBS bound to a POPC membrane System size: 1 dye, lipids 128, water 1489

A charged voltage sensitive dye Di-12P-ASPBS bound to a POPC membrane System size: 1 dye, 2 sodium counterions, lipids 128, water 1481

Fullerenes

Equilibrated at T=310K, constant pressure P=1 bar. System size: 64 fullerenes, 1152 octane molecules

(provided by Luca Monticelli)