Zobrazeno 1 - 8
of 8
pro vyhledávání: '"Katarzyna B. Koziara"'
Autor:
Wenge Jiang, Dimitra Athanasiadou, Shaodong Zhang, Raffaella Demichelis, Katarzyna B. Koziara, Paolo Raiteri, Valentin Nelea, Wenbo Mi, Jun-An Ma, Julian D. Gale, Marc D. McKee
Publikováno v:
Nature Communications, Vol 10, Iss 1, Pp 1-9 (2019)
Induction of complex homochiral architectures by chiral transformation in a mixed enantiomer system has remained largely elusive. Here, the authors report a chirality dominance effect which induces homochiral suprastructures of calcium carbonate by a
Externí odkaz:
https://doaj.org/article/0a9b8d5a89ee4d33900115a5a077ff97
Autor:
Alicia Schuitemaker, Paolo Raiteri, Julie Aufort, Julian D. Gale, Raffaella Demichelis, Katarzyna B. Koziara
Publikováno v:
Physical Chemistry Chemical Physics. 23:27253-27265
The interaction of organic molecules with mineral systems is relevant to a wide variety of scientific problems both in the environment and minerals processing. In this study, the coordination of small organics that contain the two most relevant funct
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cf60f2828bc862ef650d52ff2b62c108
https://doi.org/10.1039/d1cp04226b
https://doi.org/10.1039/d1cp04226b
Autor:
Alicia Schuitemaker, Paolo Raiteri, Katarzyna B. Koziara, Julian D. Gale, Raffaella Demichelis
Publikováno v:
Goldschmidt2021 abstracts.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::34390627b07e269b04a89825c3cb988c
https://doi.org/10.7185/gold2021.5102
https://doi.org/10.7185/gold2021.5102
Autor:
Marco De La Pierre, Katarzyna B. Koziara, Natalya A. Garcia, Paolo Raiteri, Alicia Schuitemaker, Julian D. Gale, Raffaella Demichelis
Publikováno v:
Annual Review of Materials Research. 48:327-352
Biominerals are crucial materials that play a vital role in many forms of life. Understanding the various steps through which ions in aqueous environment associate to form increasingly structured particles that eventually transform into the final cry
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8627a744bbd80e211b812f0da4a4fcfc
https://doi.org/10.1146/annurev-matsci-070317-124327
https://doi.org/10.1146/annurev-matsci-070317-124327
Publikováno v:
Journal of chemical theory and computation. 13(12)
A general method for parametrizing atomic interaction functions is presented. The method is based on an analysis of surfaces corresponding to the difference between calculated and target data as a function of alternative combinations of parameters (p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f3956d8985d9f0e47b850180eb880610
https://pubmed.ncbi.nlm.nih.gov/29125748
https://pubmed.ncbi.nlm.nih.gov/29125748
Autor:
Katarzyna B. Koziara
Computational approaches are widely used to help discover and develop new drugs, in particular, to understand how these molecules interact with their biomolecular targets. There are well-optimised and validated force field parameters available to des
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8566bb61d38ad43eee31ab7a22f4f8a7
https://doi.org/10.14264/uql.2016.1075
https://doi.org/10.14264/uql.2016.1075
Publikováno v:
Journal of computer-aided molecular design. 28(3)
To test and validate the Automated force field Topology Builder and Repository (ATB; http://compbio.biosci.uq.edu.au/atb/ ) the hydration free enthalpies for a set of 214 drug-like molecules, including 47 molecules that form part of the SAMPL4 challe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a1b834a85b4e9784ac00ebf23ea80e63
https://pubmed.ncbi.nlm.nih.gov/24477799
https://pubmed.ncbi.nlm.nih.gov/24477799
Publikováno v:
Biophysical Journal. (2):158a
Highly optimized and well-validated parameters have been developed for structure refinement and computer simulation of biomolecules. However, the force fields for most drug and drug-like ligand molecules are not properly validated. Out of ∼100,000
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9cfd610e80d2fee4d383d45bdd61cd3a