Zobrazeno 1 - 10
of 120
pro vyhledávání: '"Jindřich Fanfrlík"'
Publikováno v:
Nature Communications, Vol 15, Iss 1, Pp 1-10 (2024)
Abstract Accurate estimation of protein–ligand binding affinity is the cornerstone of computer-aided drug design. We present a universal physics-based scoring function, named SQM2.20, addressing key terms of binding free energy using semiempirical
Externí odkaz:
https://doaj.org/article/517c9f3900db4a11a34a83b1a51e58d9
Autor:
Jakub Benýšek, Michal Buša, Petra Rubešová, Jindřich Fanfrlík, Martin Lepšík, Jiří Brynda, Zuzana Matoušková, Ulrike Bartz, Martin Horn, Michael Gütschow, Michael Mareš
Publikováno v:
Journal of Enzyme Inhibition and Medicinal Chemistry, Vol 37, Iss 1, Pp 515-526 (2022)
Cathepsin K (CatK) is a target for the treatment of osteoporosis, arthritis, and bone metastasis. Peptidomimetics with a cyanohydrazide warhead represent a new class of highly potent CatK inhibitors; however, their binding mechanism is unknown. We in
Externí odkaz:
https://doaj.org/article/c51df7b09c7a427fa4eefb8b01b73746
Autor:
Jan Vrána, Josef Holub, Maksim A. Samsonov, Zdeňka Růžičková, Josef Cvačka, Michael L. McKee, Jindřich Fanfrlík, Drahomír Hnyk, Aleš Růžička
Publikováno v:
Nature Communications, Vol 12, Iss 1, Pp 1-7 (2021)
In comparison to their neutral or anionic counterparts, examples of cationic boron clusters remain scarce. Here, the authors prepare a variety of cationic polyhedral boranes by reacting closo-10-vertex carboranes with N-heterocyclic carbenes; the res
Externí odkaz:
https://doaj.org/article/21c4119fa0b647f68aac02e4a0513d98
Publikováno v:
Molecules, Vol 28, Iss 8, p 3645 (2023)
Modern computational protocols based on the density functional theory (DFT) infer that polyhedral closo ten-vertex carboranes are key starting stationary states in obtaining ten-vertex cationic carboranes. The rearrangement of the bicapped square pol
Externí odkaz:
https://doaj.org/article/afa1c22035f9494d8e306e642c5211d0
Autor:
Haresh Ajani, Adam Pecina, Saltuk M. Eyrilmez, Jindřich Fanfrlík, Susanta Haldar, Jan Řezáč, Pavel Hobza, Martin Lepšík
Publikováno v:
ACS Omega, Vol 2, Iss 7, Pp 4022-4029 (2017)
Externí odkaz:
https://doaj.org/article/7a99820a4bb542748f3b81fb8c367007
Autor:
Jiří Gregor, Kateřina Radilová, Jiří Brynda, Jindřich Fanfrlík, Jan Konvalinka, Milan Kožíšek
Publikováno v:
Molecules, Vol 26, Iss 4, p 1007 (2021)
Influenza A virus (IAV) encodes a polymerase composed of three subunits: PA, with endonuclease activity, PB1 with polymerase activity and PB2 with host RNA five-prime cap binding site. Their cooperation and stepwise activation include a process calle
Externí odkaz:
https://doaj.org/article/f2ea056deec24d22be14247821fb4095
Publikováno v:
Crystals, Vol 10, Iss 10, p 896 (2020)
On the basis of the direct transformations of closo-1,2-C2B8H10 with OH(−) and NH3 to arachno-1,6,9-OC2B8H13(−) and arachno-1,6,9-NC2B8H13, respectively, which were experimentally observed, the DFT computational protocol was used to examine the c
Externí odkaz:
https://doaj.org/article/efd5ccf6206f46c9a270d55978ccf38a
Autor:
Miroslav Havránek, Maksim A. Samsonov, Josef Holub, Zdeňka Růžičková, Ladislav Drož, Aleš Růžička, Jindřich Fanfrlík, Drahomír Hnyk
Publikováno v:
Molecules, Vol 25, Iss 5, p 1200 (2020)
Although 1-Ph-2-X-closo-1,2-C2B10H10 (X = F, Cl, Br, I) derivatives had been computed to have positive values of the heat of formation, it was possible to prepare them. The corresponding solid-state structures were computationally analyzed. Electrost
Externí odkaz:
https://doaj.org/article/6ef3ad25e6734b33b74e0f75cbc2dbf1
Publikováno v:
Molecules, Vol 24, Iss 14, p 2657 (2019)
Chalcogen atoms are a class of substituents capable of generating inner and outer derivatives of boron clusters. It is well known that chalcogenated boron clusters can form strong σ-hole interactions when a chalcogen atom is a part of an icosahedron
Externí odkaz:
https://doaj.org/article/9c9bb5f0e96e4e299db805dcc81a0901
Autor:
Jindřich Fanfrlík, Drahomír Hnyk
Publikováno v:
Crystals, Vol 8, Iss 10, p 390 (2018)
Noncovalent interactions in the single crystal of 3,6-Cl2-closo-1,2-P2B10H8 and in the crystal of closo-1,7-P2B10Cl10•toluene were analyzed by means of quantum chemical computations. The crystal packing in the second crystal was dominated by numero
Externí odkaz:
https://doaj.org/article/9ca36d8d75d64df3b17b1486f7adbf4d