Zobrazeno 1 - 6
of 6
pro vyhledávání: '"Blaž Vehar"'
Publikováno v:
Journal of Chemical Information and Modeling. 52:2541-2549
A protocol was developed for the computational determination of the contribution of interfacial amino acid residues to the free energy of protein-protein binding. Thermodynamic integration, based on molecular dynamics simulation in CHARMM, was used t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::25c1b617cf12e25c5e1ca9c9a1803377
https://doi.org/10.1021/ci3003254
https://doi.org/10.1021/ci3003254
Publikováno v:
Journal of Medicinal Chemistry. 55:6849-6856
D-Alanine:D-alanine ligase (Ddl) is an essential ATP-dependent bacterial enzyme involved in peptidoglycan biosynthesis. Discovery of Ddl inhibitors not competitive with ATP has proven to be difficult because the Ddl bimolecular d-alanine binding pock
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4872ca12d51997a6569772723b0cc292
https://doi.org/10.1021/jm3006965
https://doi.org/10.1021/jm3006965
Autor:
Katherine R. Mariner, Ian Chopra, Janez Konc, Alex J. O'Neill, Blaž Vehar, Martina Hrast, Stanislav Gobec, Andreja Kovač, Dušanka Janežič
Publikováno v:
Bioorganic & Medicinal Chemistry. 19:5137-5146
d -Alanine: d -alanine ligase (Ddl), an intracellular bacterial enzyme essential for cell wall biosynthesis, is an attractive target for development of novel antimicrobial drugs. This study focused on an extensive evaluation of two families of Ddl in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1752c30460889ee451f781199c8cdf02
https://doi.org/10.1016/j.bmc.2011.07.020
https://doi.org/10.1016/j.bmc.2011.07.020
Publikováno v:
Journal of Chemical Information and Modeling. 50:1906-1913
Generalization of an earlier algorithm has led to the development of new local structural alignment algorithms for prediction of protein-protein binding sites. The algorithms use maximum cliques on protein graphs to define structurally similar protei
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1941e7743a52a7c33cf4f2c5db48ba55
https://doi.org/10.1021/ci100265x
https://doi.org/10.1021/ci100265x
Autor:
Julieanne M. Bostock, Andreja Kovač, Dusanka Janezic, Stanislav Gobec, Blaž Vehar, Janez Konc, Ian Chopra
Publikováno v:
Journal of medicinal chemistry. 51(23)
The terminal dipeptide, D-Ala-D-Ala, of the peptidoglycan precursor UDPMurNAc-pentapetide is a crucial building block involved in peptidoglycan cross-linking. It is synthesized in the bacterial cytoplasm by the enzyme d-alanine:d-alanine ligase (Ddl)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fb24835dfd97be68cb7ec9c99e5eadfe
https://pubmed.ncbi.nlm.nih.gov/19053785
https://pubmed.ncbi.nlm.nih.gov/19053785
Publikováno v:
Journal of Chemical Information & Modeling; Oct2010, Vol. 50 Issue 10, p1906-1913, 8p