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How to change the axes of "-spin" in docking_protocol

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How to change the axes of "-spin" in docking_protocol
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The "-spin" option in the docking protocol rotates the second docking partner around axes from the center of mass of partner 1 to partner 2. I want to change the axes to the center of mass of ligand 1 (which belongs to partner 1) to ligand 2 (which belongs to partner 2). In a previous study (https://pubs.acs.org/doi/10.1021/acs.jcim.0c01451), the authors used the "-spin" option to reduce the bias caused by differences in input orientation when docking BRD to CRBN, as the axes of mass center were close to the axes of ligand center. However, in my research, the two partners are ellipsoidal and perpendicular to each other, so using the "-spin" option does not produce the desired results.

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Mon, 2023-02-13 22:06
Zehui Zhou