Zobrazeno 1 - 10
of 10
pro vyhledávání: '"Jaroslav, Koca"'
Publikováno v:
International Journal of Molecular Sciences, Vol 8, Iss 7, Pp 572-582 (2007)
The Electronegativity Equalization Method (EEM) is a fast approach for chargecalculation. A challenging part of the EEM is the parameterization, which is performedusing ab initio charges obtained for a set of molecules. The goal of our work was to pe
Externí odkaz:
https://doaj.org/article/bfd6d70de5504b3089ebbea794a96495
Autor:
Josef Houser, Stanislav Kozmon, Deepti Mishra, Zuzana Hammerova, Michaela Wimmerova, Jaroslav Koca
Publikováno v:
Acta Crystallographica Section A Foundations and Advances. 77:C689-C689
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2ec03be2174800c73711b33e3d996177
https://doi.org/10.1107/s0108767321090073
https://doi.org/10.1107/s0108767321090073
Autor:
Jaroslav Koča, Radka Svobodová Vařeková, Lukáš Pravda, Karel Berka, Stanislav Geidl, David Sehnal, Michal Otyepka
The book describes the individual steps necessary for biomacromolecular fragments analysis, as well as a list of essential software tools. For each step, it also shows corresponding web-based tools in detail and provides practical examples of their u
Publikováno v:
Nucleic Acids Research
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=r3c4b2081b22::7e0d0b195a69c8261a157865c6ecb4cf
One of the most interesting fields of mathematically oriented chemical research is the so-called computer-assisted organic synthesis design. These lecture notes elaborate the mathematical model of organic chemistry, which offers formal concepts for u
Publikováno v:
Journal of computational chemistry. 30(7)
The electronegativity equalization method (EEM) was developed by Mortier et al. as a semiempirical method based on the density-functional theory. After parameterization, in which EEM parameters A(i), B(i), and adjusting factor kappa are obtained, thi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::686c839457c5634710ff0287436963ca
https://pubmed.ncbi.nlm.nih.gov/18988249
https://pubmed.ncbi.nlm.nih.gov/18988249
Autor:
Navnit Kumar, Mishra, Petr, Kulhánek, Lenka, Snajdrová, Martin, Petrek, Anne, Imberty, Jaroslav, Koca
Publikováno v:
Proteins. 72(1)
We present the results of a series of 10-ns molecular dynamics simulations on Pseudomonas aeruginosa lectin-II (PA-IIL) and its complexes with four different monosaccharides. We compare the saccharide-free, saccharide-occupied, and saccharide- and io
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::678b416017580527a0f1b812f5f136d8
https://pubmed.ncbi.nlm.nih.gov/18214968
https://pubmed.ncbi.nlm.nih.gov/18214968
Publikováno v:
Methods in molecular biology (Clifton, N.J.). 347
Glycosyltransferases, the enzymes that build oligosaccharides and glycoconjugates, have received much interest in recent years owing to their biological functions and their potential uses in biotechnology. The analysis of the wealth of sequences that
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::e60a426944d75533ee55c1793f511922
https://pubmed.ncbi.nlm.nih.gov/17072009
https://pubmed.ncbi.nlm.nih.gov/17072009
Publikováno v:
Chirality. 16(3)
A series of different racemic aryloxyaminopropan-2-ol derivatives 1a-d-3a-d with potential beta-adrenergic blocking effects related to propanolol 4 and atenolol 5 was resolved by HPLC using Chiralcel OD-H and Chiralpak AD as chiral stationary phases.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::01515f12cd1f83cf22b76dbc2dfbfe97
https://pubmed.ncbi.nlm.nih.gov/14770409
https://pubmed.ncbi.nlm.nih.gov/14770409
Autor:
Jaroslav Koca
Publikováno v:
ResearcherID
The applications of the single-co-ordinate-driving (SCD) method in conformational analysis of flexible molecules have been discussed. SCD can best be characterised as travelling through low energy areas of the conformational space. It has been shown
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a3c14bf95f032c32ea37ecd60a238421
https://pubmed.ncbi.nlm.nih.gov/9785960
https://pubmed.ncbi.nlm.nih.gov/9785960