Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids

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Energy-based models for atomic-resolution protein conformations (2020, background): “…of proteins make use of complex energy functions that approximate the physical forces that determine protein conformations (Cornell et al., 1995; Jorgensen et al., 1996; MacKerell Jr et al., 1998), incorporating knowledge about statistical patterns in databases of protein crystal structures…”
Scalable molecular dynamics on CPU and GPU architectures with NAMD. (2020, methodology): “CHARMM 9 and similar academic force fields, e.g., AMBER, 10 OPLS–AA, 11 and GROMOS, 12 are supported, including the CHARMM Drude polarizability model.”
Computational materials: Multi-scale modeling and simulation of nanostructured materials (2005, methodology): “The predicted Young s moduli and shear moduli of the polyimide are shown in Table 4 for the OPLS-AA [75,76] and MM3 [77] force fields.”