IGM Analysis of Weak Interactions in a Ternary Aggregate
Graphical abstract
Summary
A representative local trimer from an assembly trajectory is reviewed using promolecular-density IGM, δg and contact geometry to help suggest possible directional hydrogen-bond-like or dispersion-dominated contact regions. The graphical abstract links aggregation snapshots, structural metrics and conformational distributions across the assembly process. The combined results clarify aggregation paths, key contacts and representative states. The result-focused presentation supports efficient review of the main evidence and research priorities.
Computational results
3 Graphs and Notes
Figure 1 100 ns In a snapshot, the results of the IGM analysis of the Compound I+Compound G+Compund H tripod. The results of the IGM analysis of the compound I + compound G+ compound H triangles in the 100 ns snapshot. (a) Tripolymer conformation, Compound A for green, Compaund B for orange, Compuund C for red, oxygen for red and zinc for blue, and mercury for white, black vacuum lines for the nearest heavy atomic contact of the three pairs and their distance; (b) Equivalent values for the intermolecular interactions described by δg^inter, given by 0.005 a.u., according to λ2)ρ color, blue for attractive force-determination, green-dispersed van der Waals interactions, red for blockage, scope ±0.05 a.U., skeleton represented by gray bars; and (c) the same value. The angle of rotation of the face around the longitudinal axis is 90°. Level of computation: Promoter molecular density IGM ((non-quantum chemistry computation), Multiwfn 3.8, characteristic number 117 × 121 × 124 ⋅ G with a Bohr distance of 0.2891.
This figure presents the principal structures and trends in “Graphs and Notes” and connects them to the case-level ranking and result interpretation.
Figure 2 δg^inter is a scattered point diagram of the sign λ2)ρ. Each point is a point, and the two molecules closest to it are assigned to the corresponding molecule by color. In the example, n is the number of points for each molecule pair, showing only points where δg ^inter > 0.001 a.u. Compound ACompound B (red) is characterized by high-altitude peaks at sign λ2)ρ ≈ −0.04 a.u. and is characterised by hydrogen bonds; Compounds A Compounder C (blue) and Compounding BCompaund C (green) are concentrated in the area near zero at sign λ2)ρ, with peaks significantly lower, and are characterized as color-dispersed dominant interactions.
This figure presents the principal structures and trends in “Graphs and Notes” and connects them to the case-level ranking and result interpretation.
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