Cargando…

Zeolites at the Molecular Level: What Can Be Learned from Molecular Modeling

This review puts the development of molecular modeling methods in the context of their applications to zeolitic active sites. We attempt to highlight the utmost necessity of close cooperation between theory and experiment, resulting both in advances in computational methods and in progress in experi...

Descripción completa

Detalles Bibliográficos
Autores principales:	Broclawik, Ewa, Kozyra, Paweł, Mitoraj, Mariusz, Radoń, Mariusz, Rejmak, Paweł
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2021
Materias:	Review
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8001918/ https://www.ncbi.nlm.nih.gov/pubmed/33801999 http://dx.doi.org/10.3390/molecules26061511

Ejemplares similares

IR and NMR Studies of the Status of Al and Acid Sites in Desilicated Zeolite Y
por: Gackowski, Mariusz, et al.
Publicado: (2019)

The dependence on ammonia pretreatment of N−O activation by Co(II) sites in zeolites: a DFT and ab initio molecular dynamics study
por: Broclawik, E., et al.
Publicado: (2017)

Structural Studies of Aluminated form of Zeolites—EXAFS and XRD Experiment, STEM Micrography, and DFT Modelling
por: Jajko, Gabriela, et al.
Publicado: (2021)

Acid Properties of Hierarchical Zeolites Y
por: Gackowski, Mariusz, et al.
Publicado: (2020)

Oogenesis in Women: From Molecular Regulatory Pathways and Maternal Age to Stem Cells
por: Krajnik, Kornelia, et al.
Publicado: (2023)

What can be learned by scanning the genome for molecular convergence in wild populations?
por: Fraser, Bonnie A., et al.
Publicado: (2019)

Molecular Oxygen Levels and Percentages of DNA Damage in TPN Patients
por: Dąbrowska, Karolina, et al.
Publicado: (2023)

Theoretical description of halogen bonding – an insight based on the natural orbitals for chemical valence combined with the extended-transition-state method (ETS-NOCV)
por: Mitoraj, Mariusz P., et al.
Publicado: (2012)

On the origin of internal rotation in ammonia borane
por: Parafiniuk, Monika, et al.
Publicado: (2014)

Terminal Phenoxy Group as a Privileged Moiety of the Drug Scaffold—A Short Review of Most Recent Studies 2013–2022
por: Kozyra, Paweł, et al.
Publicado: (2022)

Molecular Communication for Coordinated Seed and Fruit Development: What Can We Learn from Auxin and Sugars?
por: Robert, Hélène S.
Publicado: (2019)

Molecular Biology of Osteosarcoma
por: Czarnecka, Anna M., et al.
Publicado: (2020)

Molecular interaction of fibrinogen with zeolite nanoparticles
por: Derakhshankhah, Hossein, et al.
Publicado: (2019)

What Can Electrochemical Methods Offer in Determining DNA–Drug Interactions?
por: Ramotowska, Sandra, et al.
Publicado: (2021)

Nature of Beryllium, Magnesium, and Zinc Bonds in Carbene⋯MX(2) (M = Be, Mg, Zn; X = H, Br) Dimers Revealed by the IQA, ETS-NOCV and LED Methods
por: Sagan, Filip, et al.
Publicado: (2022)

Molecular targets for anticancer therapies in companion animals and humans: what can we learn from each other?
por: Beltrán Hernández, Irati, et al.
Publicado: (2021)

ETS-NOCV description of σ-hole bonding
por: Dyduch, Karol, et al.
Publicado: (2012)

New Potential Agents for Malignant Melanoma Treatment—Most Recent Studies 2020–2022
por: Kozyra, Paweł, et al.
Publicado: (2022)

Molecular Pathways Involved in Frontotemporal Lobar Degeneration with TDP-43 Proteinopathy: What Can We Learn from Proteomics?
por: Mol, Merel O., et al.
Publicado: (2021)

Zeolite molecular sieves: structure, chemistry and use
por: Breck, Donald W
Publicado: (1984)

What Model of Nutrition Can Be Recommended to People Ending Their Professional Sports Career? An Analysis of the Mediterranean Diet and the CRON Diet in the Context of Former Athletes
por: Hołowko-Ziółek, Joanna, et al.
Publicado: (2020)

What can we learn from molecular dynamics simulations for GPCR drug design?
por: Tautermann, Christofer S., et al.
Publicado: (2014)

Navigation outside of the box: what the lab can learn from the field and what the field can learn from the lab
por: Jacobs, Lucia F, et al.
Publicado: (2014)

Zeolites with Divalent Ions as Carriers in the Delivery of Epigallocatechin Gallate
por: Sandomierski, Mariusz, et al.
Publicado: (2023)

What Can Machine Learning Approaches in Genomics Tell Us about the Molecular Basis of Amyotrophic Lateral Sclerosis?
por: Vasilopoulou, Christina, et al.
Publicado: (2020)

Molecular Design of Luminescent Complexes of Eu(III): What Can We Learn from the Ligands
por: Romanova, Julia, et al.
Publicado: (2023)

Theoretical description of hydrogen bonding in oxalic acid dimer and trimer based on the combined extended-transition-state energy decomposition analysis and natural orbitals for chemical valence (ETS-NOCV)
por: Mitoraj, Mariusz P., et al.
Publicado: (2010)

Selenium and cancer – what have we learned from epidemiology and molecular epidemiology studies?
por: Jablonska, Ewa, et al.
Publicado: (2015)

HIV and Proteomics: What We Have Learned from High Throughput Studies
por: Grabowska, Kinga, et al.
Publicado: (2020)

What can we hope to gain for trypanosomiasis control from molecular studies on tsetse biology ?
por: Aksoy, Serap, et al.
Publicado: (2002)

Language models can learn complex molecular distributions
por: Flam-Shepherd, Daniel, et al.
Publicado: (2022)

The Impact of Hydration and Dehydration on the Mobility and Location of Ibuprofen Molecules in the Voids of Ultra-Stable Zeolite Y
por: Gackowski, Mariusz, et al.
Publicado: (2021)

Current and Future Molecular Testing in NSCLC, What Can We Expect from New Sequencing Technologies?
por: Garinet, Simon, et al.
Publicado: (2018)

What we can learn from animal models about cerebral multi-morbidity
por: Baker, Siân, et al.
Publicado: (2015)

Application of Nanosize Zeolite Molecular Sieves for Medical Oxygen Concentration
por: Pan, Mingfei, et al.
Publicado: (2017)

Operando Modeling of Zeolite-Catalyzed Reactions Using First-Principles Molecular Dynamics Simulations
por: Van Speybroeck, Veronique, et al.
Publicado: (2023)

Decreased mRNA expression levels of DNA methyltransferases type 1 and 3A in systemic lupus erythematosus
por: Nawrocki, Mariusz J., et al.
Publicado: (2017)

What molecular imaging of cancer patients can teach us about COVID-19
por: Del Vecchio, Silvana, et al.
Publicado: (2022)

Pilot training: What can surgeons learn from it?
por: Sommer, Kai-Jörg
Publicado: (2014)

In Vivo Models for Cholangiocarcinoma—What Can We Learn for Human Disease?
por: Mohr, Raphael, et al.
Publicado: (2020)

Cannot write session to /tmp/vufind_sessions/sess_3l0m43lf37lh3fiv6kgigup8nu