Combining Molecular Dynamic Information and an Aspherical-Atom Data Bank in the Evaluation of the Electrostatic Interaction Energy in Multimeric Protein-Ligand Complex: A Case Stud...

por Kumar, Prashant, Dominiak, Paulina Maria
Publicado 2021

Frequency and hydrogen bonding of nucleobase homopairs in small molecule crystals

por Cabaj, Małgorzata Katarzyna, Dominiak, Paulina Maria
Publicado 2020

Theoretical 3D electron diffraction electrostatic potential maps of proteins modeled with a multipolar pseudoatom data bank

por Kulik, Marta, Chodkiewicz, Michał Leszek, Dominiak, Paulina Maria
Publicado 2022

Protonated nucleobases are not fully ionized in their chloride salt crystals and form metastable base pairs further stabilized by the surrounding anions

por Kumar, Prashant, Cabaj, Malgorzata Katarzyna, Pazio, Aleksandra, Dominiak, Paulina Maria
Publicado 2018

Refinement of organic crystal structures with multipolar electron scattering factors

por Gruza, Barbara, Chodkiewicz, Michał Leszek, Krzeszczakowska, Joanna, Dominiak, Paulina Maria
Publicado 2020

Multipolar Atom Types from Theory and Statistical Clustering (MATTS) Data Bank: Impact of Surrounding Atoms on Electron Density from Cluster Analysis

por Rybicka, Paulina Maria, Kulik, Marta, Chodkiewicz, Michał Leszek, Dominiak, Paulina Maria
Publicado 2022

Aspherical atom refinements on X-ray data of diverse structures including disordered and covalent organic framework systems: a time–accuracy trade-off

por Jha, Kunal Kumar, Kleemiss, Florian, Chodkiewicz, Michał Leszek, Dominiak, Paulina Maria
Publicado 2023

Multipolar Atom Types from Theory and Statistical Clustering (MATTS) Data Bank: Restructurization and Extension of UBDB

por Jha, Kunal Kumar, Gruza, Barbara, Sypko, Aleksandra, Kumar, Prashant, Chodkiewicz, Michał Leszek, Dominiak, Paulina Maria
Publicado 2022

The Role of Electrostatic Interactions in IFIT5-RNA Complexes Predicted by the UBDB+EPMM Method

por Budniak, Urszula Anna, Karolak, Natalia Katarzyna, Kulik, Marta, Młynarczyk, Krzysztof, Górna, Maria Wiktoria, Dominiak, Paulina Maria
Publicado 2022

Characterization and Investigation of Novel Benzodioxol Derivatives as Antidiabetic Agents: An In Vitro and In Vivo Study in an Animal Model

por Hawash, Mohammed, Al-Smadi, Derar, Kumar, Anil, Olech, Barbara, Dominiak, Paulina Maria, Jaradat, Nidal, Antari, Sarah, Mohammed, Sarah, Nasasrh, Ala’a, Abualhasan, Murad, Musa, Ahmed, Suboh, Shorooq, Çapan, İrfan, Qneibi, Mohammad, Natsheh, Hiba
Publicado 2023