Results 51 to 60 of about 1,061,074 (328)
Современная наука и инновации, 2023 Within the framework of this study, quantum chemical modeling of the type of coordination of manganese with vitamin B2 and essential amino acids was carried out. The interaction of manganese with amino acids was carried out through the carboxyl group and
A. A. Gvozdenko +5 more
doaj +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
Polymers near Metal Surfaces: Selective Adsorption and Global Conformations
, 2002 We study the properties of a polycarbonate melt near a nickel surface as a model system for the interaction of polymers with metal surfaces by employing a multiscale modeling approach.
A. Alavi +6 more
core +1 more source
A general kinetic model for the photothermal oxidation of polypropylene [PDF]
, 2014 A general kinetic model for the photothermal oxidation of polypropylene has been derived from the basic auto-oxidation mechanistic scheme in which the main sources of radicals are the thermolysis and photolysis of the most unstable species, i.e ...
COLIN, Xavier +3 more
core +3 more sources
Quantum chemical modeling of molecular crystal deformations [PDF]
Proceedings of The 2nd International Online Conference on Crystals, 2020 Polymorphism is the phenomenon of the existence of different arrangements of molecules in the crystal phase. Molecules can differ in conformations (conformational polymorphism) and / or in intermolecular interactions between them in the crystal (orientational polymorphism).
Yevhenii Vaksler +2 more
openaire +1 more source
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 +5 more
wiley +1 more source
SchNet: A continuous-filter convolutional neural network for modeling quantum interactions [PDF]
, 2017 Deep learning has the potential to revolutionize quantum chemistry as it is ideally suited to learn representations for structured data and speed up the exploration of chemical space. While convolutional neural networks have proven to be the first choice
Chmiela, Stefan +5 more
core +1 more source
FEBS Open Bio, EarlyView.Unique biological samples, such as site‐specific mutant proteins, are available only in limited quantities. Here, we present a polarization‐resolved transient infrared spectroscopy setup with referencing to improve signal‐to‐noise tailored towards tracing small signals. We provide an overview of characterizing the excitation conditions for polarization‐
Clark Zahn, Karsten Heyne
wiley +1 more source
Computational characterization and prediction of metal-organic framework properties [PDF]
, 2015 In this introductory review, we give an overview of the computational chemistry methods commonly used in the field of metal-organic frameworks (MOFs), to describe or predict the structures themselves and characterize their various properties, either at ...
Coudert, François-Xavier +1 more
core +1 more source
FEBS Open Bio, EarlyView.Time‐resolved X‐ray solution scattering captures how proteins change shape in real time under near‐native conditions. This article presents a practical workflow for light‐triggered TR‐XSS experiments, from data collection to structural refinement. Using a calcium‐transporting membrane protein as an example, the approach can be broadly applied to study ...
Fatemeh Sabzian‐Molaei +3 more
wiley +1 more source