Search results for: molecular biology and genetics

• Self-Association of Amphotericin B: Spontaneous Formation of Molecular Structures Responsible for the Toxic Side Effects of the Antibiotic

  Publication

  • J. Starzyk
  • M. Gruszecki
  • K. Tutaj
  • R. Luchowski
  • R. Szlazak
  • P. Waśko
  • W. Grudziński
  • J. Czub
  • W. I. Gruszecki

  - JOURNAL OF PHYSICAL CHEMISTRY B - Year 2014

  Amphotericin B (AmB) is a lifesaving antibiotic used to treat deep-seated mycotic infections. Both the pharmaceutical activity and highly toxic side effects of the drug rely on its interaction with biomembranes, which is governed by the molecular organization of AmB. In the present work we present detailed analysis of self-assembly of AmB molecules in different environments, interesting from the physiological standpoint, based...

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• BMC Medical Genetics

  Journals

  ISSN: 1471-2350

• Circulation. Cardiovascular Genetics

  Journals

  ISSN: 1942-325X , eISSN: 1942-3268

• Journal of Pediatric Genetics

  Journals

  ISSN: 2146-4596 , eISSN: 2146-460X

• Application of Clinical Genetics

  Journals

  ISSN: 1178-704X

• Conservation Genetics Resources

  Journals

  ISSN: 1877-7252 , eISSN: 1877-7260

• International Journal of Genetics

  Journals

  ISSN: 0975-2862

• Genetics Research International

  Journals

  ISSN: 2090-3154 , eISSN: 2090-3162

• GENETICS SELECTION EVOLUTION

  Journals

  ISSN: 0999-193X , eISSN: 1297-9686

• Journal of Community Genetics

  Journals

  ISSN: 1868-310X , eISSN: 1868-6001

• Genetics in the Third Millennium

  Journals

  ISSN: 1728-6182

• INFECTION GENETICS AND EVOLUTION

  Journals

  ISSN: 1567-1348 , eISSN: 1567-7257

• Ecological Genetics and Genomics

  Journals

  eISSN: 2405-9854

• Annual Review of Genetics

  Journals

  ISSN: 0066-4197

• KOREAN JOURNAL OF GENETICS

  Journals

  ISSN: 0254-5934

• Journal of Genetics and Genomics

  Journals

  ISSN: 1673-8527 , eISSN: 1873-5533

• JOURNAL OF MEDICAL GENETICS

  Journals

  ISSN: 0022-2593 , eISSN: 1468-6244

• Genetics of Aquatic Organisms

  Journals

  ISSN: 2459-1831 , eISSN: 2587-2265

• Annals of Human Genetics

  Journals

  ISSN: 0003-4800 , eISSN: 1469-1809

• JOURNAL OF HUMAN GENETICS

  Journals

  ISSN: 1434-5161 , eISSN: 1435-232X

• Global Medical Genetics

  Journals

  ISSN: 2699-9404

• JOURNAL OF APPLIED GENETICS

  Journals

  ISSN: 1234-1983 , eISSN: 2190-3883

• Animal Science and Genetics

  Journals

  eISSN: 2720-6076

• NATURE REVIEWS GENETICS

  Journals

  ISSN: 1471-0056 , eISSN: 1471-0064

• NEW GENETICS AND SOCIETY

  Journals

  ISSN: 1463-6778 , eISSN: 1469-9915

• Tree Genetics & Genomes

  Journals

  ISSN: 1614-2942 , eISSN: 1614-2950

• RUSSIAN JOURNAL OF GENETICS

  Journals

  ISSN: 1022-7954 , eISSN: 1608-3369

• THEORETICAL AND APPLIED GENETICS

  Journals

  ISSN: 0040-5752 , eISSN: 1432-2242

• Free volume in physical absorption of carbon dioxide in ionic liquids: Molecular dynamics supported modeling

  Publication

  • J. Eichenlaub
  • K. Baran
  • M. Śmiechowski
  • A. Kloskowski

  - SEPARATION AND PURIFICATION TECHNOLOGY - Year 2023

  Understanding the mechanisms underlying the carbon dioxide (CO2) absorption in ionic liquids (ILs) is the key to their efficient utilization in industrial flue gas treatment. One of the parameters considered substantially important in the process is the Free Volume. In this study, the Fractional Free Volume (FFV) of 73 ILs was calculated using Molecular Dynamics (MD). A quantitative Structure-Property Relationship (QSPR) study...

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• Hydration of amino acids: FTIR spectra and molecular dynamics studies

  Publication

  • A. Panuszko
  • B. Adamczak
  • J. Czub
  • E. Gojło
  • J. Stangret

  - AMINO ACIDS - Year 2015

  The hydration of selected amino acids, alanine, glycine, proline, valine, isoleucine and phenylalanine, has been studied in aqueous solutions by means of FTIR spectra of HDO isotopically diluted in H2O. The difference spectra procedure and the chemometric method have been applied to remove the contribution of bulk water and thus to separate the spectra of solute-affected HDO. To support interpretation of obtained spectral results,...

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• Excited-state proton transfer and geminate recombination in the molecular cage of β-cyclodextrin

  Publication

  • Y. Lee
  • O. Kwon
  • H. Park
  • J. Franz
  • D. Jang

  - JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY - Year 2008

  Excited-state proton transfer and geminate recombination in aqueous heptakis(2,6-di-O-methyl)-β-cyclodextrin have been compared with those in water by monitoring the photoinduced prototropic tautomerization of 6-hydroxyquinoline, which occurs via forming anionic intermediate. Enol deprotonation decelerates by 18 times whereas its reverse process accelerates slightly with encapsulation. The imine protonation of the intermediate...

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• Structural and dynamic changes adopted by EmrE, multidrug transporter protein—Studies by molecular dynamics simulation

  Publication

  • M. Padariya
  • U. Kalathiya
  • M. Bagiński

  - BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES - Year 2015

  EmrE protein transports positively charged aromatic drugs (xenobiotics) in exchange for two protons and thus provides bacteria resistance to variety of drugs. In order to understand how this protein may recognize ligands, the monomer and asymmetric apo-form of the EmrE dimer embedded in a heterogeneous phospholipid (POPE + POPG) membrane were studied by molecular dynamics simulations. Dimer is regarded as a functional form of the...

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• Molecular Strategy for Survival at a Critical High Temperature in Eschierichia coli

  Publication

  • M. Murata
  • H. Fujimoto
  • K. Nishimura
  • K. Charoensuk
  • H. Nagamitsu
  • S. Raina
  • T. Kosaka
  • T. Oshima
  • N. Ogasawara
  • M. Yamada

  - PLOS ONE - Year 2011

  The molecular mechanism supporting survival at a critical high temperature (CHT) in Escherichia coli was investigated. Genome-wide screening with a single-gene knockout library provided a list of genes indispensable for growth at 47°C, called thermotolerant genes. Genes for which expression was affected by exposure to CHT were identified by DNA chip analysis. Unexpectedly, the former contents did not overlap with the latter except...

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• Molecular dynamics simulations of the affinity of chitin and chitosan for collagen: the effect of pH and the presence of sodium and calcium cations

  Publication

  • M. Przybyłek
  • P. Bełdowski

  - Progress on Chemistry and Application of Chitin and Its Derivatives - Year 2023

  Chitosan and chitin are promising biopolymers used in many areas including biomedical applications, such as tissue engineering and viscosupplementation. Chitosan shares similar properties with hyaluronan, a natural component of synovial fluid, making it a good candidate for joint disease treatment. The structural and energetic consequences of intermolecular interactions are crucial for understanding the biolubrication phenomenon...

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• Density functional theory-based simulations of sum frequency generation spectra involving methyl stretching vibrations: effect of the molecular model on the deduced molecular orientation and comparison with an analytical approach

  Publication

  • J. Guthmuller
  • B. Champagne
  • F. Cecchet
  • D. Lis
  • Y. Caudano
  • A. Mani
  • A. Peremans

  - JOURNAL OF PHYSICS-CONDENSED MATTER - Year 2012

  The knowledge of the first hyperpolarizability tensor elements of molecular groups is crucial for a quantitative interpretation of the sum frequency generation (SFG) activity of thin organic films at interfaces. Here, the SFG response of the terminal methyl group of a dodecanethiol (DDT) monolayer has been interpreted on the basis of calculations performed at the density functional theory (DFT) level of approximation. In particular,...

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• Hydration of N-Hydroxyurea from Ab Initio Molecular Dynamics Simulations

  Publication

  • M. Balicki
  • M. Śmiechowski

  - MOLECULES - Year 2024

  N-Hydroxyurea (HU) is an important chemotherapeutic agent used as a first-line treatment in conditions such as sickle cell disease and β-thalassemia, among others. To date, its properties as a hydrated molecule in the blood plasma or cytoplasm are dramatically understudied, although they may be crucial to the binding of HU to the radical catalytic site of ribonucleotide reductase, its molecular target. The purpose of this work...

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• Spectroscopic, molecular docking and molecular dynamic simulation studies on the complexes of β-lactoglobulin, safranal and oleuropein

  Publication

  • S. Vanaei
  • M. Parizi
  • S. Abdolhosseini
  • I. Katouzian
  • M. Salemizadeh Parizi

  - International Journal of Biological Macromolecules - Year 2020

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• Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory

  Publication

  • V. Vitale
  • J. Dziedzic
  • A. Albaugh
  • A. Niklasson
  • T. Head-Gordon
  • C. Skylaris

  - JOURNAL OF CHEMICAL PHYSICS - Year 2017

  Iterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using...

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• Solvent Exchange around Aqueous Zn(II) from Ab Initio Molecular Dynamics Simulations

  Publication

  • A. Malinowski
  • M. Śmiechowski

  - Liquids - Year 2022

  Hydrated zinc(II) cations, due to their importance in biological systems, are the subject of ongoing research concerning their hydration shell structure and dynamics. Here, ab initio molecular dynamics (AIMD) simulations are used to study solvent exchange events around aqueous Zn2+, for which observation in detail is possible owing to the considerable length of the generated trajectory. While the hexacoordinated Zn(H2O)62+ is the...

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• Molecular Metabolism

  Journals

  ISSN: 2212-8778

• Molecular Autism

  Journals

  ISSN: 2040-2392

• Molecular Informatics

  Journals

  ISSN: 1868-1743 , eISSN: 1868-1751

• Molecular Cytogenetics

  Journals

  ISSN: 1755-8166

• Molecular Catalysis

  Journals

  ISSN: 2468-8231

• Molecular Brain

  Journals

  ISSN: 1756-6606

• Molecular Astrophysics

  Journals

  ISSN: 2405-6758 , eISSN: 2405-674X

• Molecular Omics

  Journals

  ISSN: 2515-4184 , eISSN: 1742-2051

• Molecular Syndromology

  Journals

  ISSN: 1661-8769 , eISSN: 1661-8777

• Molecular Oncology

  Journals

  ISSN: 1574-7891 , eISSN: 1878-0261

• MOLECULAR BIOTECHNOLOGY

  Journals

  ISSN: 1073-6085 , eISSN: 1559-0305