Zobrazeno 1 - 10
of 101
pro vyhledávání: '"David M. Rogers"'
Autor:
Eduards Krumins, Liam A. Crawford, David M. Rogers, Fabricio Machado, Vincenzo Taresco, Mark East, Samuel H. Irving, Harriet R. Fowler, Long Jiang, Nichola Starr, Christopher D. J. Parmenter, Kristoffer Kortsen, Valentina Cuzzucoli Crucitti, Simon V. Avery, Christopher J. Tuck, Steven M. Howdle
Publikováno v:
Nature Communications, Vol 15, Iss 1, Pp 1-11 (2024)
Abstract Laser Sintering (LS) is a type of Additive Manufacturing (AM) exploiting laser processing of polymeric particles to produce 3D objects. Because of its ease of processability and thermo-physical properties, polyamide-12 (PA-12) represents ~95
Externí odkaz:
https://doaj.org/article/8ffcaec7d38048f3a546e18757d452ab
Autor:
David M. Rogers, Rupesh Agarwal, Josh V. Vermaas, Micholas Dean Smith, Rajitha T. Rajeshwar, Connor Cooper, Ada Sedova, Swen Boehm, Matthew Baker, Jens Glaser, Jeremy C. Smith
Publikováno v:
Scientific Data, Vol 10, Iss 1, Pp 1-12 (2023)
Measurement(s) equilibrium association constant (KA) Technology Type(s) molecular docking by scoring function Factor Type(s) Chemical formula and connectivity Sample Characteristic - Organism Severe acute respiratory syndrome-related coronavirus Samp
Externí odkaz:
https://doaj.org/article/fa2418daad2b42f89bea3f819d7b07ae
Autor:
David M. Rogers
Publikováno v:
Substantia, Vol 3, Iss 1 (2019)
This work presents parallel histories of the development of two modern theories of condensed matter: the theory of electron structure in quantum mechanics, and the theory of liquid structure in statistical mechanics. Comparison shows that key revelat
Externí odkaz:
https://doaj.org/article/6e88bc3c8ee34d538d1a7908519a55c8
Publikováno v:
Molecules, Vol 26, Iss 11, p 3087 (2021)
With a longer-term goal of addressing the comparative behavior of the aqueous halides F−, Cl−, Br−, and I− on the basis of quasi-chemical theory (QCT), here we study structures and free energies of hydration clusters for those anions. We conf
Externí odkaz:
https://doaj.org/article/01a49854009644a3a26ed8497ce94629
Autor:
Francesco Segatta, David M. Rogers, Naomi T. Dyer, Ellen E. Guest, Zhuo Li, Hainam Do, Artur Nenov, Marco Garavelli, Jonathan D. Hirst
Publikováno v:
Molecules, Vol 26, Iss 2, p 396 (2021)
A fully quantitative theory of the relationship between protein conformation and optical spectroscopy would facilitate deeper insights into biophysical and simulation studies of protein dynamics and folding. In contrast to intense bands in the far-ul
Externí odkaz:
https://doaj.org/article/bf74be61cf89444bb9990d79f5a5e9b8
Autor:
David M. Rogers
Publikováno v:
Entropy, Vol 22, Iss 11, p 1242 (2020)
Automated identification of protein conformational states from simulation of an ensemble of structures is a hard problem because it requires teaching a computer to recognize shapes. We adapt the naïve Bayes classifier from the machine learning commu
Externí odkaz:
https://doaj.org/article/9c1ec67370054fabbc027a354ad154a5
Autor:
Addi Malviya-Thakur, David E. Bernholdt, William F. Godoy, Gregory R. Watson, Mathieu Doucet, Mark A. Coletti, David M. Rogers, Marshall McDonnell, Jay Jay Billings, Barney Maccabe
Publikováno v:
Computing in Science & Engineering. 24:14-23
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1ca038516c36410c6ba4e05b7a32e65b
https://doi.org/10.1109/mcse.2023.3260211
https://doi.org/10.1109/mcse.2023.3260211
Autor:
Rhys C. Griffiths, Frances R. Smith, Diyuan Li, Jasmine Wyatt, David M. Rogers, Jed E. Long, Lola M. L. Cusin, Patrick J. Tighe, Robert Layfield, Jonathan D. Hirst, Manuel M. Müller, Nicholas J. Mitchell
Publikováno v:
Chemistry – A European Journal. 29
The site-selective modification of peptides and proteins facilitates the preparation of targeted therapeutic agents and tools to interrogate fundamental biochemistry. Among the numerous bioconjugation techniques developed to install groups of interes
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::80caa832813ad59d1a50ddd17c603d4f
https://doi.org/10.1002/chem.202202503
https://doi.org/10.1002/chem.202202503
Autor:
Reuben D. Budiardja, Mark Berrill, Markus Eisenbach, Gustav R. Jansen, Wayne Joubert, Stephen Nichols, David M. Rogers, Arnold Tharrington, O. E. Bronson Messer
Publikováno v:
Lecture Notes in Computer Science ISBN: 9783031320408
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2d1ec8d84a34f9e7e94f398c47108ac0
https://doi.org/10.1007/978-3-031-32041-5_10
https://doi.org/10.1007/978-3-031-32041-5_10
Publikováno v:
2022 IEEE/ACM International Workshop on Performance, Portability and Productivity in HPC (P3HPC).
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d2b5ee52a7f5cd4e5bb2385664788d7e
https://doi.org/10.1109/p3hpc56579.2022.00008
https://doi.org/10.1109/p3hpc56579.2022.00008