FAQs
For questions not addressed by a support solution here, please Contact Us. Please do include a description of the problem as well as your operating system and version.
What can we help you with?
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How do I know whether to flip or rotate Ring-NHR, Ring-NR1R2 and protonated carboxylic acids when setting ligand flexibility?
… When setting ligand flexibility, by default, all planar Ring-NHR, Ring-NR1R2 and carboxylic acids are set to 'Flip' i.e. to rotate through 180 degrees only …
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How do the default settings for GOLD differ in the MOE interface compared to standalone GOLD?
… corners: flip v.s. fixed Ligand carboxylic OH groups: fully rotatable v.s. flip Ligand pyramidal nitrogen groups: allow inversion v.s. fixed Torsional …
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Why is it not possible to return the crystallographic binding pose of the ligand?
… -typed, or is incorrectly protonated. There are incorrect protein residues. Asn and Gln residues often need to be flipped at the terminal side chain, and His …
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