Zobrazeno 1 - 6
of 6
pro vyhledávání: '"Alexander Kostikov"'
Accurate determination of solvation free energies of neutral organic compounds from first principles
Autor:
Leonid Pereyaslavets, Ganesh Kamath, Oleg Butin, Alexey Illarionov, Michael Olevanov, Igor Kurnikov, Serzhan Sakipov, Igor Leontyev, Ekaterina Voronina, Tyler Gannon, Grzegorz Nawrocki, Mikhail Darkhovskiy, Ilya Ivahnenko, Alexander Kostikov, Jessica Scaranto, Maria G. Kurnikova, Suvo Banik, Henry Chan, Michael G. Sternberg, Subramanian K. R. S. Sankaranarayanan, Brad Crawford, Jeffrey Potoff, Michael Levitt, Roger D. Kornberg, Boris Fain
Publikováno v:
Nature Communications, Vol 13, Iss 1, Pp 1-7 (2022)
Theoretical estimations of solvation free energy by continuum solvation models are generally not accurate. Here the authors report a polarizable force field fitted entirely to first-principles calculations for the estimation of free energy of solvati
Externí odkaz:
https://doaj.org/article/196a3e9a85954eee90c95898bb4c8175
Autor:
Grzegorz Nawrocki, Igor Leontyev, Serzhan Sakipov, Mikhail Darkhovskiy, Igor Kurnikov, Leonid Pereyaslavets, Ganesh Kamath, Ekaterina Voronina, Oleg Butin, Alexey Illarionov, Michael Olevanov, Alexander Kostikov, Ilya Ivahnenko, Dhilon S. Patel, Subramanian K. R. S. Sankaranarayanan, Maria G. Kurnikova, Christopher Lock, Gavin E. Crooks, Michael Levitt, Roger D. Kornberg, Boris Fain
Publikováno v:
Journal of chemical theory and computation. 18(12)
Protein-ligand binding free-energy calculations using molecular dynamics (MD) simulations have emerged as a powerful tool for in silico drug design. Here, we present results obtained with the ARROW force field (FF)─a multipolar polarizable and phys
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7a6647496d656a1bce2d90a505a2fc60
https://pubmed.ncbi.nlm.nih.gov/36459593
https://pubmed.ncbi.nlm.nih.gov/36459593
Autor:
Alexander Kostikov, Kateryna Vlasenko, Iryna Lovianova, Sergii Volkov, Daria Kovalova, Mykyta Zhuravlov
Publikováno v:
Information and Communication Technologies in Education, Research, and Industrial Applications ISBN: 9783031208331
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::84c205c7e87f049bfe2d8e0d84ef7bc4
https://doi.org/10.1007/978-3-031-20834-8_12
https://doi.org/10.1007/978-3-031-20834-8_12
Autor:
N Alexander Stadnik, A Alexander Kostikov, P Eduard Gribkov, V Alexander Perig, V Oleksii Larichkin
Publikováno v:
FME Transactions. 47:464-476
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8271d5c3befaf5395ef3ce44461d019f
https://doi.org/10.5937/fmet1903464k
https://doi.org/10.5937/fmet1903464k
Publikováno v:
2020 IEEE International Conference on Problems of Infocommunications. Science and Technology (PIC S&T).
structures of rectangular lattice with various edge conditions and neighborhoods play a key role in telecommunications, computing, nanotechnologies, and biological systems. For modeling rectangular structures, an infinite Petri net model has been dev
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f319d043cc0a9a47e406c35227ecbc69
https://doi.org/10.1109/picst51311.2020.9468059
https://doi.org/10.1109/picst51311.2020.9468059
Publikováno v:
2019 IEEE International Scientific-Practical Conference Problems of Infocommunications, Science and Technology (PIC S&T).
Petri nets represent a convenient and powerful tool for networking protocols verification as a basic task of cybersecurity domain. Composition of clans speeds-up process of protocols verification reduced to solving linear Diophantine systems. Varying
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8289faeea693837b3757dc41ee0879d1
https://doi.org/10.1109/picst47496.2019.9061392
https://doi.org/10.1109/picst47496.2019.9061392