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Figure 1
Diagram of the high-throughput approach for multi-conformational adsorption analysis on a solid surface. A global interaction map based on a pairwise interaction scheme, which includes parameterized Lennard–Jones and electrostatic contributions, allows for the determination of the intersection patterns on the surface, from which global minima candidates and various conformational regions can be extracted.

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 58| Part 4| August 2025| Pages 1462-1468
https://doi.org/10.1107/S1600576725005230
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