Zobrazeno 1 - 10
of 218
pro vyhledávání: '"Dmitri G, Fedorov"'
Autor:
Dmitry Morozov, Vladimir Mironov, Roman V. Moryachkov, Irina A. Shchugoreva, Polina V. Artyushenko, Galina S. Zamay, Olga S. Kolovskaya, Tatiana N. Zamay, Alexey V. Krat, Dmitry S. Molodenskiy, Vladimir N. Zabluda, Dmitry V. Veprintsev, Alexey E. Sokolov, Ruslan A. Zukov, Maxim V. Berezovski, Felix N. Tomilin, Dmitri G. Fedorov, Yuri Alexeev, Anna S. Kichkailo
Publikováno v:
Molecular Therapy: Nucleic Acids, Vol 25, Iss , Pp 316-327 (2021)
Aptamers are short, single-stranded DNA or RNA oligonucleotide molecules that function as synthetic analogs of antibodies and bind to a target molecule with high specificity. Aptamer affinity entirely depends on its tertiary structure and charge dist
Externí odkaz:
https://doaj.org/article/61ad209c4876418dbedaeab67898ea1d
Autor:
Hiroya Nakata, Dmitri G. Fedorov
Publikováno v:
Journal of Chemical Theory and Computation. 19:1276-1285
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::45d268646c2dc0f45c93e6fdbd1f7f4f
https://doi.org/10.1021/acs.jctc.2c01177
https://doi.org/10.1021/acs.jctc.2c01177
Autor:
Dmitri G. Fedorov, Buu Q. Pham
Publikováno v:
The Journal of Chemical Physics. 158
Strategies for multiple-level parallelizations of quantum-mechanical calculations are discussed, with an emphasis on using groups of workers for performing parallel tasks. These parallel programming models can be used for a variety ab initio quantum
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::58a2c9352301665a27d3bb0af0a0fc7f
https://doi.org/10.1063/5.0144917
https://doi.org/10.1063/5.0144917
Autor:
Dmitri G. Fedorov, Taiji Nakamura
Publikováno v:
The Journal of Physical Chemistry Letters. 13:1596-1601
A decomposition of the free energy is developed in the many-body expansion framework of the fragment molecular orbital (FMO) method combined with umbrella sampling molecular dynamics (MD). In FMO/MD simulations, performed with density-functional tigh
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ab413e09942bd1015358cd0ea7331cce
https://doi.org/10.1021/acs.jpclett.2c00040
https://doi.org/10.1021/acs.jpclett.2c00040
Autor:
Dmitri G. Fedorov
Publikováno v:
The Journal of chemical physics. 157(23)
Fast parameterized methods such as density-functional tight-binding (DFTB) facilitate realistic calculations of large molecular systems, which can be accelerated by the fragment molecular orbital (FMO) method. Fragmentation facilitates interaction an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9f3e8779ceb5208e170aef6a304c04fb
https://pubmed.ncbi.nlm.nih.gov/36550057
https://pubmed.ncbi.nlm.nih.gov/36550057
Autor:
Dmitri G. Fedorov
Publikováno v:
The Journal of Physical Chemistry Letters. 12:6628-6633
Vibrational energies are partitioned into the contributions of molecular parts called segments, for instance, residues in proteins. The fragment molecular orbital method is used to facilitate vibrational calculations of large systems at the DFTB and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::beb1685186320872a40bdbc8efe07161
https://doi.org/10.1021/acs.jpclett.1c01823
https://doi.org/10.1021/acs.jpclett.1c01823
Autor:
Stefania Monteleone, Dmitri G. Fedorov, Andrea Townsend-Nicholson, Michelle Southey, Michael Bodkin, Alexander Heifetz
Publikováno v:
Journal of chemical information and modeling. 62(16)
Protein-protein interactions (PPIs) are essential for the function of many proteins. Aberrant PPIs have the potential to lead to disease, making PPIs promising targets for drug discovery. There are over 64,000 PPIs in the human interactome reference
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::749e987fedc984e4013b9d707ddb6a9d
https://pubmed.ncbi.nlm.nih.gov/35939049
https://pubmed.ncbi.nlm.nih.gov/35939049
Autor:
Ludmila Burakova, Pavel V. Avramov, Olga N. Tchaikovskaya, Anastasia V Rogova, Felix N. Tomilin, Dmitri G. Fedorov, Eugene S. Vysotski
Publikováno v:
Photochemical & photobiological sciences. 2021. Vol. 20, № 4. P. 559-570
Active hydromedusan and ctenophore Ca2+-regulated photoproteins form complexes consisting of apoprotein and strongly non-covalently bound 2-hydroperoxycoelenterazine (an oxygenated intermediate of coelenterazine). Whereas the absorption maximum of hy
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0fc072137964d90456a8f37f284fe4d8
https://doi.org/10.1007/s43630-021-00039-5
https://doi.org/10.1007/s43630-021-00039-5
Autor:
Dmitri G. Fedorov
Publikováno v:
Journal of computational chemistryREFERENCES. 43(16)
Using isolated and polarized states of fragments, a method for computing the polarization energies in density functional theory (DFT) and density-functional tight-binding (DFTB) is developed in the framework of the fragment molecular orbital method.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c87f1f3a49515f37005a7a3cc1fd4dd8
https://pubmed.ncbi.nlm.nih.gov/35446441
https://pubmed.ncbi.nlm.nih.gov/35446441