Results 31 to 40 of about 100,827 (266)

Nanoinformatics: developing new computing applications for nanomedicine [PDF]

, 2012
Nanoinformatics has recently emerged to address the need of computing applications at the nano level. In this regard, the authors have participated in various initiatives to identify its concepts, foundations and challenges.
Alberto Anguita, Alejandro Pazos, Antoine Geissbuhler, B Smith, BY Kim, C Kulikowski, C Rosse, CA Kulikowski, Casimir Kulikowski, Cristian Munteanu, D Dela Iglesia, David Perez-Rey, DG Thomas, Diana De la Iglesia, ED Green, F Martin-Sanchez, Fernando Gonzalez-Nilo, Fernando Martin-Sanchez, Ferran Sanz, George Potamias, Guillermo De la Calle, Guillermo Lopez-Campos, H Berman, IS Kohane, Isabel Hermosilla, Jose Crespo, Jose Maria Barreiro, Josipa Kern, Joyce A. Mitchell, Julio C. Facelli, K Jain, Luciano Milanesi, M Gerstein, M Viceconti, Martin Fritts, Miguel Garcia-Remesal, N Gordon, NA Baker, Nathan Baker, Norbert Graf, P Kiberstis, Paula Otero, Peter Ghazal, Pierre Grangeat, Rada Hussein, Raul E. Cachau, RB Altman, S Bewick, Sabine Koch, SI O’Donoghue, Sonia E. Benitez, V Maojo, V Maojo, V Maojo, V Maojo, Vassilis Moustakis, Victor Maojo, Victoria Lopez-Alonso, Yannick Legre   +58 more
core   +7 more sources

Investigation of the conductive properties of composite polymer materials based on polyvinyl alcohol doped with single- and double-walled carbon nanotubes [PDF]

Modern Electronic Materials
The development of nanotechnology requires more advanced computer modeling methods to study the properties of nanoparticles and clusters. These particles are the main “building material” in nanotechnology, determining the unique properties of the created
Lusine S. Elbakyan, Irina V. Zaporotskova   +1 more
doaj   +3 more sources

Many Molecular Properties from One Kernel in Chemical Space [PDF]

, 2015
We introduce property-independent kernels for machine learning modeling of arbitrarily many molecular properties. The kernels encode molecular structures for training sets of varying size, as well as similarity measures sufficiently diffuse in chemical ...
Ramakrishnan, Raghunathan, von Lilienfeld, O. Anatole   +1 more
core   +3 more sources

Representations of molecules and materials for interpolation of quantum-mechanical simulations via machine learning

, 2021
Computational study of molecules and materials from first principles is a cornerstone of physics, chemistry and materials science, but limited by the cost of accurate and precise simulations.
Goeßmann, A., Langer, M., Rupp, M.
core   +2 more sources

Investigation of the process of polymer stabilization of mixed iron oxide with amylopectin

Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов
In this work, samples of mixed nanoscale iron oxide stabilized with amylopectin were obtained by chemical precipitation in an aqueous medium. This compound has a wide range of applications in biomedical technologies, energy storage and conversion ...
A.A. Nagdalian, P.S. Leontiev, A.B. Golik, A.S. Askerova, A.M. Serov, A.V. Tatov   +5 more
doaj   +1 more source

Quantum Chemical Calculations by Parallel Computer from Commodity PC

Nonlinear Analysis, 2007
Computational quantum chemistry helps us to determine, calculate, and study new concepts, compounds, reactions and mechanisms. Such way is very useful with compounds that require exceptionally care in their handling, such as explosives, decreasing risk ...
S. Bekešienė, S. Sėrikovienė
doaj   +1 more source

Computer quantum-chemical simulation of the interaction of calcium carbonate with biopolymers

Современная наука и инновации
As part of this work, computer quantum chemical modeling of the interaction of calcium carbonate with biopolymers (chitosan, hydroxyethylcellulose, hyaluronic acid) was carried out.
M. A. Pirogov, A. V. Blinov, I. M. Shevchenko, M. A. Yasnaya, A. A. Gvozdenko, A. B. Golik, Z. A. Rehman   +6 more
doaj   +1 more source

Exploration of Reaction Pathways and Chemical Transformation Networks

, 2018
For the investigation of chemical reaction networks, the identification of all relevant intermediates and elementary reactions is mandatory. Many algorithmic approaches exist that perform explorations efficiently and automatedly.
Reiher, Markus, Simm, Gregor N., Vaucher, Alain C.   +2 more
core   +1 more source

Quantum Genetics, Quantum Automata and Quantum Computation [PDF]

, 2004
The concepts of quantum automata and quantum computation are studied in the context of quantum genetics and genetic networks with nonlinear dynamics. In a previous publication (Baianu,1971a) the formal concept of quantum automaton was introduced and its ...
Baianu, Professor I. C.
core  

Colorectal cancer‐derived FGF19 is a metabolically active serum biomarker that exerts enteroendocrine effects on mouse liver

Molecular Oncology, EarlyView.
Meta‐transcriptome analysis identified FGF19 as a peptide enteroendocrine hormone associated with colorectal cancer prognosis. In vivo xenograft models showed release of FGF19 into the blood at levels that correlated with tumor volumes. Tumoral‐FGF19 altered murine liver metabolism through FGFR4, thereby reducing bile acid synthesis and increasing ...
Jordan M. Beardsley, Michael W. Rohr, Joseph A. Goode, Sai Preethi Nakkina, Jignesh G. Parikh, Deborah A. Altomare   +5 more
wiley   +1 more source