The field of structural biology is rapidly advancing thanks to significant improvements in X-ray crystallography, nuclear magnetic resonance (NMR), cryo-electron microscopy, and bioinformatics. The identification of structural descriptors allows for the correlation of functional properties with characteristics such as accessible molecular surfaces, volumes, and binding sites. Atom depth has been recognized as an additional structural feature that links protein structures to their folding and functional properties. In the case of proteins, the atom depth is typically defined as the distance between the atom and the nearest surface point or nearby water molecule. In this paper, we propose a discrete geometry method to calculate the depth index with an alternative approach that takes into account the local molecular shape of the protein. To compute atom depth indices, we measure the volume of the intersection between the molecule and a sphere with an appropriate reference radius, centered on the atom for which we want to quantify the depth.
Marziali, S., Nunziati, G., Prete, A.L., Niccolai, N., Brunetti, S., Bianchini, M. (2024). A Discrete Geometry Method for Atom Depth Computation in Complex Molecular Systems. In S. Brunetti, A. Frosini, S. Rinaldi (a cura di), Discrete Geometry and Mathematical Morphology (pp. 443-455). Springer [10.1007/978-3-031-57793-2_34].
A Discrete Geometry Method for Atom Depth Computation in Complex Molecular Systems
Sara Marziali;Giacomo Nunziati;Alessia Lucia Prete;Neri Niccolai;Sara Brunetti;Monica Bianchini
2024-01-01
Abstract
The field of structural biology is rapidly advancing thanks to significant improvements in X-ray crystallography, nuclear magnetic resonance (NMR), cryo-electron microscopy, and bioinformatics. The identification of structural descriptors allows for the correlation of functional properties with characteristics such as accessible molecular surfaces, volumes, and binding sites. Atom depth has been recognized as an additional structural feature that links protein structures to their folding and functional properties. In the case of proteins, the atom depth is typically defined as the distance between the atom and the nearest surface point or nearby water molecule. In this paper, we propose a discrete geometry method to calculate the depth index with an alternative approach that takes into account the local molecular shape of the protein. To compute atom depth indices, we measure the volume of the intersection between the molecule and a sphere with an appropriate reference radius, centered on the atom for which we want to quantify the depth.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
https://hdl.handle.net/11365/1259594
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