Molecular modeling of amphotericin B–ergosterol primary complex in water II

• Published in: Biophysical chemistry Vol. 141; no. 2; pp. 162 - 168
• Main Authors: Baran, Mariusz, Borowski, Edward, Mazerski, Jan
• Format: Journal Article
• Language: English
• Published: Netherlands Elsevier B.V 01.05.2009; Elsevier
• Subjects: Amphotericin B; Amphotericin B - chemistry; Computer Simulation; Ergosterol; Ergosterol - chemistry; GROMOS; Hydrogen Bonding; Models, Molecular; Molecular dynamics; Primary complex; Static Electricity; Water - chemistry; Molecular dynamics; Ergosterol; Amphotericin B; Computer simulation; Primary complex; GROMOS

The work presented is a part of our continual study on the behavior of the polyene macrolide antibiotic amphotericin B (AmB) complexes with sterols on the molecular level. In contrast to the previously researched AmB–ergosterol binary complex, the AmB–ergosterol–AmB aggregates simulated of 2:1 stoic...