The effect of molecular shape on oligomerization of hydrophobic drugs : molecular simulations of ciprofloxacin and nutlin

• المؤلفون الرئيسيون: Li, Jianguo, Beuerman, Roger, Verma, Chandra
• مؤلفون آخرون: School of Chemical and Biomedical Engineering
• التنسيق: مقال
• اللغة: English
• منشور في: 2019
• الموضوعات: Antibiotics; Many Body Problems; DRNTU::Engineering::Chemical engineering
• الوصول للمادة أونلاين: https://hdl.handle.net/10356/106542; http://hdl.handle.net/10220/48936

Molecular aggregation plays a significant role in modulating the solubility, permeability, and bioactivity of drugs. The propensity to aggregate depends on hydrophobicity and on molecular shape. Molecular dynamics simulations coupled with enhanced sampling methods are used to explore the early stage...