Zobrazeno 1 - 10
of 18
pro vyhledávání: '"Karol M. Langner"'
Autor:
Wladek Minor, Jing Hou, Marcin Kowiel, Garib N. Murshudov, Gregory P. Shields, Heping Zheng, Karol M. Langner, Frank H. Allen
Publikováno v:
Acta Crystallographica. Section D, Structural Biology
Using all available metal-containing organic compound structures in the Cambridge Structural Database, a novel data-driven method to derive bond-valence R 0 parameters was developed. While confirming almost all reference literature values, two distin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ef01a398534d6e8bde0134ae4de4e793
https://doi.org/10.1107/s2059798317000584
https://doi.org/10.1107/s2059798317000584
Publikováno v:
Structural Chemistry. 27:429-438
We explore the idea of supplementing partial atomic charges with cumulative multipole moments for modeling electrostatic effects during chemical reactions. To this end, we investigate the first stage of alkaline hydrolysis of O,O-dimethyl phosphorofl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4f5a518546d5338076e6ed9db1ee5455
https://doi.org/10.1007/s11224-016-0741-x
https://doi.org/10.1007/s11224-016-0741-x
Autor:
Alexander Böker, Kristin Schmidt, Markus Ruppel, Christian W. Pester, Heiko G. Schoberth, Jimmy W. Mays, G. J. A. Sevink, Karol M. Langner, Volker S. Urban
Publikováno v:
ACS Nano. 7:3854-3867
External electric fields align nanostructured block copolymers by either rotation of grains or nucleation and growth depending on how strongly the chemically distinct block copolymer components are segregated. In close vicinity to the order-disorder
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::acbf92be633c7815c71e89b92b39ea08
https://doi.org/10.1021/nn3059604
https://doi.org/10.1021/nn3059604
Autor:
Karol M. Langner, Roy Shenhar, G. J. Agur Sevink, Meirav Ben-Lulu, Elina Ploshnik, Johannes G. E. M. Fraaije, Axel H. E. Müller, Amit Halevi
Publikováno v:
Advanced Functional Materials. 23:4215-4226
Tailoring the size and surface chemistry of nanoparticles allows one to control their position in a block copolymer, but this is usually limited to one-dimensional distribution across domains. Here, the hierarchical assembly of poly(ethylene oxide)-s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::76745071b99245278979de16dcd78cf9
https://doi.org/10.1002/adfm.201300091
https://doi.org/10.1002/adfm.201300091
Autor:
Zimmerman, Stephen K. Burley, Marc André Elsliger, Heping Zheng, Piotr Sroka, David R. Cooper, Marek Grabowski, Wladek Minor, Karol M. Langner, Marcin Cymborowski, Przemyslaw J. Porebski
Publikováno v:
Acta crystallographica. Section D, Structural biology. 72(Pt 11)
The low reproducibility of published experimental results in many scientific disciplines has recently garnered negative attention in scientific journals and the general media. Public transparency, including the availability of `raw' experimental data
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::aecf18f46119f7c214fc930a82429a86
https://pubmed.ncbi.nlm.nih.gov/27841751
https://pubmed.ncbi.nlm.nih.gov/27841751
Autor:
Martin Jones, Karol M. Langner, Luis Visintini, Paul Slavin, Piotr Petunov, Kristian Glass, Jochen Müller, Timothy Standen, Martin Chorley, Karl Molden, Cameron Davidson-Pilon, Vincent A. Knight, James Campbell, Thomas Campbell, Marc Harper, Tomáš Ehrlich, Geraint Palmer, Nikoleta E. Glynatsi, Owen Campbell, Holly Tibble, Georgios Koutsovoulos, Alex Carney
Publikováno v:
Journal of Open Research Software, Vol 4, Iss 1, Pp e35-e35 (2016)
Journal of Open Research Software; Vol 4, No 1 (2016); e35
Journal of Open Research Software; Vol 4, No 1 (2016); e35
The Axelrod library is an open source Python package that allows for reproducible game theoretic research into the Iterated Prisoner’s Dilemma. This area of research began in the 1980s but suffers from a lack of documentation and test code. The goa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f163621f122cffa309c3928f72f3aa45
Publikováno v:
The Journal of Physical Chemistry Letters. 3:2785-2789
At distances shorter than equilibrium, electrostatic interactions seem to be a more robust indicator of relative molecular dimer stability than more accurate electronic structure approaches. We arrive at this conclusion by investigating the nonparame
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f06fc746ec8f7401079014ad6e08a789
https://doi.org/10.1021/jz301146v
https://doi.org/10.1021/jz301146v
Publikováno v:
Journal of Computational Chemistry. 29:839-845
There are now a wide variety of packages for electronic structure calculations, each of which differs in the algorithms implemented and the output format. Many computational chemistry algorithms are only available to users of a particular package des
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c07afaced90a1db5536714c0f663f839
https://doi.org/10.1002/jcc.20823
https://doi.org/10.1002/jcc.20823
Autor:
Pawel Dziekonski, Tomasz Janowski, Peter Pulay, Robert W. Góra, W. Andrzej Sokalski, Karol M. Langner
Publikováno v:
Journal of chemical theory and computation. 7(8)
We report a systematic analysis of the intermolecular interactions of cationic ethidium intercalated into a UA/AU step of RNA for a single conformation based on crystallographic coordinates. Interaction energies at the MP2/6-31G** level were partitio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2c8d4b87e37ef0f985d0bb6871cf6a68
https://pubmed.ncbi.nlm.nih.gov/26606633
https://pubmed.ncbi.nlm.nih.gov/26606633
Publikováno v:
Computational biology and chemistry.
Display Omitted We combined systems and structural modeling to repurpose antibiotics for new hosts.We applied our novel approach to the infectious bacterium Mycoplasma genitalium.Our method suggests that thymidylate kinase is a good potential drug ta
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a3990b8530cb1403a0d7c3ffe0ab2164
https://pubmed.ncbi.nlm.nih.gov/26271684
https://pubmed.ncbi.nlm.nih.gov/26271684