Molecular Biology and Nanotechnology Laboratory (MolBNL@UniTs), Department of Engineering and Architecture, University of Trieste, Trieste, Italy.
Department of General Biophysics, Faculty of Biology and Environmental Protection, University of Lodz, Lodz, Poland.
Methods Mol Biol. 2021;2282:267-296. doi: 10.1007/978-1-0716-1298-9_16.
Nowadays, computer simulations have been established as a fundamental tool in the design and development of new dendrimer-based nanocarriers for drug and gene delivery. Moreover, the level of detail contained in the information that can be gathered by performing atomistic-scale simulations cannot be obtained with any other available experimental technique. In this chapter we describe the main computational toolbox that can be exploited in the different stages of novel dendritic nanocarrier production-from the initial conception to the stage of biological intermolecular interactions.
如今，计算机模拟已经成为设计和开发基于树枝状大分子的新型纳米药物载体和基因载体的基本工具。此外，通过进行原子尺度模拟可以获得的信息中包含的详细程度是任何其他可用的实验技术都无法获得的。在本章中，我们将描述可在新型树枝状纳米载体生产的不同阶段（从最初的构思到生物分子间相互作用阶段）中利用的主要计算工具包。
