De novo prediction of explicit water molecule positions by a novel algorithm within the protein design software MUMBO
Abstract By mediating interatomic interactions, water molecules play a major role in protein–protein, protein–DNA and protein–ligand interfaces, significantly affecting affinity and specificity. This notwithstanding, explicit water molecules are usually not considered in protein design software beca...
Main Authors: | , |
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Format: | Article |
Language: | English |
Published: |
Nature Portfolio
2023-10-01
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Series: | Scientific Reports |
Online Access: | https://doi.org/10.1038/s41598-023-43659-w |