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. 2024 Oct 24;16(44):59934–59948. doi: 10.1021/acsami.4c13353

Table 1. Summary of Simulations Considered in This Study.

Notation Membrane Composition Simulation Time (μs)a Computational Method
Fus4 COMPLEX Virus like 0.96 Classical MD
Lin3 0.95 Flooding
Fus4 1.35 Parallel Tempering Metadynamics
Lin3 1.48
S65YCMFus4 + TM 3 × 1.0 Classical MD
S65YCMLin3 + TM 3 × 1.0
a

TOTAL Simulation Time: ∼ 10 μs.