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Created page with "== Citation == Kulik, Marta / Chodkiewicz, Michał Leszek / Dominiak, Paulina Maria. Theoretical 3D electron diffraction electrostatic potential maps of proteins modeled with..."

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== Citation ==

Kulik, Marta / Chodkiewicz, Michał Leszek / Dominiak, Paulina Maria. Theoretical 3D electron diffraction electrostatic potential maps of proteins modeled with a multipolar pseudoatom data bank, 2022. Acta Crystallographica Section D: Structural Biology, Vol. 78, p. 1010-1020

== Abstract ==

The availability of atomic resolution experimental maps of electrostatic
potential from 3D electron diffraction (3D ED) extends the possibility of
investigating the electrostatic potential beyond the determination of non-
H-atom positions. However, accurate tools to calculate this potential for
macromolecules, without the use of expensive quantum calculations, are lacking.
The University at Buffalo Data Bank (UBDB) gathers atom types that can be
used to calculate accurate electrostatic potential maps via structure-factor
calculations. Here, the transferable aspherical atom model (TAAM) is applied
with UBDB to investigate theoretically obtained electrostatic potential maps of
lysozyme and proteinase K, and compare them with experimental maps from
3D ED. UBDB better reproduces the molecular electrostatic potential of
molecules within their entire volume compared with the neutral spherical
models used in the popular independent atom model (IAM). Additionally, the
theoretical electron-density maps of the studied proteins are shown and
compared with the electrostatic potential maps. The atomic displacement
parameters (B factors) may affect the electrostatic potential maps in a different
way than in the case of electron-density maps. The computational method
presented in this study could potentially facilitate the interpretation of the less
resolved regions of cryo-electron microscopy density maps and pave the way for
distinguishing between different ions/water molecules in the active sites of
macromolecules in high-resolution structures, which is of interest for drugdesign
purposes.

== Keywords ==

== Links ==

https://scripts.iucr.org/cgi-bin/paper?rr5218

== Related software ==

== Related methods ==

== Comments ==

2022Kulik TAAM - Revision history

WikiSysop: Created page with "== Citation == Kulik, Marta / Chodkiewicz, Michał Leszek / Dominiak, Paulina Maria. Theoretical 3D electron diffraction electrostatic potential maps of proteins modeled with..."