Results 41 to 50 of about 199,150 (290)
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
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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
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Modeling Enzymatic Enantioselectivity using Quantum Chemical Methodology [PDF]
ACS Catalysis, 2020 The computational study of enantioselective reactions is a challenging task that requires high accuracy, as very small energy differences have to be reproduced.
Xiang Sheng +3 more
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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
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
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
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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
How Water's Properties Are Encoded in Its Molecular Structure and Energies. [PDF]
, 2017 How are water's material properties encoded within the structure of the water molecule? This is pertinent to understanding Earth's living systems, its materials, its geochemistry and geophysics, and a broad spectrum of its industrial chemistry. Water has
Brini, Emiliano +5 more
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Quantum chemical modeling of molecules under pressure [PDF]
International Journal of Quantum Chemistry, 2020 AbstractPressure can be used to initiate a plethora of intriguing transformations and chemical reactions. During the past 10 years or so, several quantum chemical methods have been developed that describe the structural and electronic changes in molecules under pressure.
openaire +1 more source