Computational Chemistry at IgMin Research | Biology Group
私たちの使命は、学際的な対話を促進し、広範な科学領域にわたる知識の進展を加速することです.
について
Computational Chemistry is an exciting field that utilizes computer simulations and mathematical models to explore and predict the behavior of molecules, reactions, and materials at the atomic and molecular level. This interdisciplinary discipline combines insights from chemistry, physics, mathematics, and computer science to provide insights into molecular structure, dynamics, and properties.
Computational chemists investigate topics such as molecular simulations, quantum calculations, and molecular docking. By leveraging powerful computational methods, they contribute to advancements in drug discovery, materials design, and understanding chemical processes. Computational Chemistry plays a pivotal role in accelerating research, reducing experimental costs, and providing insights into complex molecular systems.
✓Molecular modeling and simulations
✓Quantum chemical calculations
✓Molecular dynamics simulations
✓Ab initio methods
✓Density functional theory (DFT)
✓Molecular mechanics
✓Molecular docking
✓Cheminformatics and bioinformatics
✓Computational materials science
✓Computational spectroscopy
✓Reaction mechanisms and pathways
✓Quantum chemical simulations of reactions
✓Computational chemistry and drug discovery
✓Computational chemistry and catalysis
✓Computational chemistry and molecular design
✓Computational chemistry and materials properties
✓Computational chemistry and computational biology
✓Computational chemistry education and outreach
✓Advancements in computational chemistry research
✓Computational chemistry and nanotechnology
✓Computational chemistry and environmental chemistry
✓Computational chemistry and theoretical spectroscopy
✓Computational chemistry and quantum computing
✓Computational chemistry and machine learning
✓Computational chemistry and interdisciplinary collaborations
Open Access Policy refers to a set of principles and guidelines aimed at providing unrestricted access to scholarly research and literature. It promotes the free availability and unrestricted use of research outputs, enabling researchers, students, and the general public to access, read, download, and distribute scholarly articles without financial or legal barriers. In this response, I will provide you with an overview of the history and latest resolutions related to Open Access Policy.
We present here the incompleteness of the Copenhagen interpretation regarding the impossibility of explaining the transition from the exact quantum mechanics to the Born-Oppenheimer approximation, where the inaccurate method captures phenomena like spontaneous symmetry breaking, but this is impossible to achieve with exact equations. The solution to this dilemma lies in the revision of quantum field theory which bounds together internal and external (vibrational, translational, and rotational) degrees of freedom in a similar way as the Lorentz ...transformation deals with space and time. This is the only way how to exactly mathematically justify the corrections beyond the Born-Oppenheimer approximation (Born-Huang ansatz). The consequences are overwhelming: It reveals the wrong BCS theory of superconductivity, derived on the basis of the incomplete quantum field, and all erroneous theories inspired by the BCS one (e.g. Higgs mechanism). Moreover, the second Bohr complementarity emerges from the mechanical wholeness and field fragmentation, opening the door for the megascopic mirror of the microscopic Copenhagen interpretation and for the explanation of megascopic quantum phenomena. Finally, we get an entirely new look at the meaning of physics and chemistry: The first one deals with microscopic and the second one with megascopic phenomena.
Open Access Policy refers to a set of principles and guidelines aimed at providing unrestricted access to scholarly research and literature. It promotes the free availability and unrestricted use of research outputs, enabling researchers, students, and the general public to access, read, download, and distribute scholarly articles without financial or legal barriers. In this response, I will provide you with an overview of the history and latest resolutions related to Open Access Policy.
The article provides information about modern problems of writing the Kazakh language, the importance of its role and development in the context of mass digitization using artificial intelligence technologies and computational linguistics methods. The incorrectness of the current alphabet of the Kazakh language based on the Cyrillic alphabet is proved in connection with the inclusion of Cyrillic letters in it, denoting phonemes that are not included in its sound structure. The necessity of reforming the Kazakh writing by replacing the incorrect... alphabet is substantiated. Errors and contradictions are shown in the approved version of the Kazakh alphabet based on the Latin alphabet, as well as the alphabet proposed as a replacement for the approved one, in which some previous errors are repeated. In both cases, no analysis and clarification of the sound system of the Kazakh language, which is the basis of any alphabet, is carried out. In this study, to clarify the sound system of the Kazakh language, experiments were carried out to determine the articulation and acoustic features of Kazakh sounds with the help the computer programs used for many natural languages. In the articulation analysis, special attention was paid to vowels, which give rise to various contradictions in the Kazakh letter. It is proposed to use a new classification of vowels according to four binary features, rather than the traditional classification according to three binary features. Acoustic analysis uses the method of formant analysis, which is aimed at identifying certain formants in the spectrogram. The formant is obtained using a spectrograph. Quantitatively, the formants correspond to the maxima in the speech spectrum and usually appear on spectrograms as horizontal bands. After determining the composition and classification of the sound system of the Kazakh language, two variants of the alphabet based on the Latin alphabet are proposed: the first one is based on the Turkish alphabet using diacritical marks; the second is based on the English alphabet using digraphs. The second option offers ways to solve problems that arise when using digraphs. In conclusion, information is provided on the ongoing and ongoing work in Kazakhstan related to the creation of smart systems in the Kazakh language based on the methods and technologies of artificial intelligence and computational linguistics, the results of which are reflected in the list of sources.
Open Access Policy refers to a set of principles and guidelines aimed at providing unrestricted access to scholarly research and literature. It promotes the free availability and unrestricted use of research outputs, enabling researchers, students, and the general public to access, read, download, and distribute scholarly articles without financial or legal barriers. In this response, I will provide you with an overview of the history and latest resolutions related to Open Access Policy.
Synthetic approaches to the construction of the heterocyclic benzo[4’,5’]imidazo[2’,1’:6,1]pyrido[2,3-d]pyrimidine system based on heterocyclizations of substituted benzimidazoles and a new alternative strategy based on 2,4,6-trisubstituted pyrimidinyl-5-propanoic acids are considered. The latter method has been shown to be a successful addition to previously described methods, since it allows one to bypass the significant limitations associated with the use of substituted benzimidazoles and allows the introduction of fu...nctional substituents at different positions of the heterocycle that are inaccessible by other methods. The available information on derivatives of this heterocyclic system and their biological properties is summarized.
