Paulina Dominiak completed her Master in Science with honors in Chemistry (2000) and Biology (2001) at the University of Warsaw.

She received her Ph.D. degree in Chemistry in 2005, with honors, from the University of Warsaw. Her supervisor was Prof. Krzysztof Wozniak. Her thesis was dedicated to weak interactions in organic and protein crystals studied with X-ray crystallography, including experimental charge density analysis. During her studies she visited twice NASA Space Flight Center in Huntsville, Alabama, in the US, to work with dr Ewa Ciszak.

She did her postdoctoral research under prof. Philip Coppens supervision, at the University at Buffalo, SUNY, in the US. She spent there two years (2005-2006), working firstly on time-resolved crystallography and then in the charge density field, developing a data bank of atomic electron densities, later on, called the University at Buffalo Databank (UBDB).

In 2007 she moved back to the University of Warsaw, Chemistry Department, where she got an Assistant Professor position. Here she was further developing the UBDB and working on its applications to X-ray crystallography and structural biology. For that work, she received a habilitation degree in Chemical Sciences in 2013.

In 2017 she got the permanent Associate Professor position and three years later, in 2020 she received the Professor title and Full Professor position.  

Paulina is leading the Electron Density Modelling Group at the Biological and Chemical Research Center of the University of Warsaw. Her research is focused on quantum crystallography. Her group is developing new electron density modeling methods applicable to X-ray and electron crystallography, structural chemistry, and molecular biology. Currently, she concentrates on the introduction of more accurate electron scattering factors to electron crystallography.

She published more than 70 original research papers with an h-index of 25. In 2020 she was elected the chair of the Quantum Crystallography Commission of IUCr. She is also elected member of the Committee on Crystallography, Polish Academy of Sciences and one of the editors of Acta Cryst. A.

 

Lecture 16: Paulina Dominiak

Modelling electrostatic potential in electron diffraction studies

Paulina Maria Dominiak1

1Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, ul. ┼╗wirki i Wigury 101, 02-089, Warszawa, Poland

pdomin@chem.uw.edu.pl

At the heart of X-ray crystallography is the scattering of the X-ray photon beam at the crystal electron density. Similarly, the electron beam is scattered at the electrostatic potential of the crystal or a single particle. When analyzing the experimental diffraction (scattering) data, it is necessary to use appropriate atomic scattering factors. To obtain them, about 100 years ago, a widely used model of independent atoms (IAM) with spherical symmetry was proposed. However, the electron densities and electrostatic potentials of atoms in a molecule or crystal are not perfectly spherical, and the associated point charges are rarely close to formal charges. At present, the shortcomings of IAM are clearly visible in routine X-ray crystallography. Moreover, alternative models to IAM, which can extract fine electron density features from X-ray data of exceptional quality and high resolution, are well established. The same is happening now with electron crystallography and electrostatic potential modeling.

During the lecture, I will give general overview to the various scattering models used in X-ray and electron crystallography. I will tell more about the Transferable Aspherical Atom Model (TAAM) parametrized with the Multipolar Atom Types from Theory and Statistical clustering (MATTS, formerly UBDB) data bank. I will present the results of TAAM refinements of organic crystal structures on the data from X-ray and 3D electron diffraction (3D ED). I will discuss on possibility to refine full multipole model directly on 3D ED.