The Importance of Charge Transfer and Solvent Screening in the Interactions of Backbones and Functional Groups in Amino Acid Residues and Nucleotides

por Sladek, Vladimir, Fedorov, Dmitri G.
Publicado 2022

Towards a quantitative description of excitonic couplings in photosynthetic pigment–protein complexes: quantum chemistry driven multiscale approaches

por Friedl, Christian, Fedorov, Dmitri G., Renger, Thomas
Publicado 2022

The Effective Fragment Molecular Orbital Method for Fragments Connected by Covalent Bonds

por Steinmann, Casper, Fedorov, Dmitri G., Jensen, Jan H.
Publicado 2012

Mapping Enzymatic Catalysis Using the Effective Fragment Molecular Orbital Method: Towards all ab initio Biochemistry

por Steinmann, Casper, Fedorov, Dmitri G., Jensen, Jan H.
Publicado 2013

Hybrid RHF/MP2 Geometry Optimizations with the Effective Fragment Molecular Orbital Method

por Christensen, Anders S., Steinmann, Casper, Fedorov, Dmitri G., Jensen, Jan H.
Publicado 2014

Using the fragment molecular orbital method to investigate agonist–orexin-2 receptor interactions

por Heifetz, Alexander, Aldeghi, Matteo, Chudyk, Ewa I., Fedorov, Dmitri G., Bodkin, Mike J., Biggin, Philip C.
Publicado 2016

Rapid and accurate assessment of GPCR–ligand interactions Using the fragment molecular orbital‐based density‐functional tight‐binding method

por Morao, Inaki, Fedorov, Dmitri G., Robinson, Roger, Southey, Michelle, Townsend‐Nicholson, Andrea, Bodkin, Mike J., Heifetz, Alexander
Publicado 2017

Characterizing Interhelical Interactions of G-Protein Coupled Receptors with the Fragment Molecular Orbital Method

por Heifetz, Alexander, Morao, Inaki, Babu, M. Madan, James, Tim, Southey, Michelle W. Y., Fedorov, Dmitri G., Aldeghi, Matteo, Bodkin, Michael J., Townsend-Nicholson, Andrea
Publicado 2020

The role of SAXS and molecular simulations in 3D structure elucidation of a DNA aptamer against lung cancer

por Morozov, Dmitry, Mironov, Vladimir, Moryachkov, Roman V., Shchugoreva, Irina A., Artyushenko, Polina V., Zamay, Galina S., Kolovskaya, Olga S., Zamay, Tatiana N., Krat, Alexey V., Molodenskiy, Dmitry S., Zabluda, Vladimir N., Veprintsev, Dmitry V., Sokolov, Alexey E., Zukov, Ruslan A., Berezovski, Maxim V., Tomilin, Felix N., Fedorov, Dmitri G., Alexeev, Yuri, Kichkailo, Anna S.
Publicado 2021

Aptamer-Conjugated Superparamagnetic Ferroarabinogalactan Nanoparticles for Targeted Magnetodynamic Therapy of Cancer

por Kolovskaya, Olga S., Zamay, Tatiana N., Zamay, Galina S., Babkin, Vasily A., Medvedeva, Elena N., Neverova, Nadezhda A., Kirichenko, Andrey K., Zamay, Sergey S., Lapin, Ivan N., Morozov, Evgeny V., Sokolov, Alexey E., Narodov, Andrey A., Fedorov, Dmitri G., Tomilin, Felix N., Zabluda, Vladimir N., Alekhina, Yulia, Lukyanenko, Kirill A., Glazyrin, Yury E., Svetlichnyi, Valery A., Berezovski, Maxim V., Kichkailo, Anna S.
Publicado 2020