Institut Català de Recerca de l'Aigua (ICRA), Parc Científic i Tecnològic de la Universitat de Girona, Emili Grahit 101, Girona, Spain.
Expert Opin Drug Deliv. 2010 Mar;7(3):295-305. doi: 10.1517/17425240903508756.
Innovative biomedical techniques operational at the nanoscale level are being developed in therapeutics, including advanced drug delivery systems and targeted nanotherapy. Given the large number of nanoparticles that are being developed for possible biomedical use, the use of computational methods in the assessment of their properties is of key importance.
Among the in silico methods, quantum mechanics is still used rarely in the study of nanostructured particles. This review provides an overview of some of the main quantum mechanics methods that are already used in the assessment of chemicals. Furthermore, classical tools used in the chemistry field are described, to show their potential also in the pharmacological field.
The current status of computational methods in terms of availability and applicability to nanoparticles, and recommendations for further research are highlighted.
The in silico modelling of nanoparticles can assist in targeting and filling gaps in knowledge on the effects of these particular particles. Computational models of the behaviour of nanoparticles in biological systems, including simulation models for predicting intermolecular interactions and harmful side effects, can be highly valuable in screening candidate particles for potential biomedical use in diagnostics, imaging and drug delivery.
创新性的生物医学技术在纳米尺度上的运作，正在治疗学中得到发展，包括先进的药物传递系统和靶向纳米治疗。鉴于有大量的纳米颗粒正在被开发用于可能的生物医学用途，因此在评估其性质时使用计算方法是至关重要的。
在计算方法中，量子力学在研究纳米结构颗粒方面仍然很少被使用。这篇综述概述了一些已经用于评估化学物质的主要量子力学方法。此外，还描述了化学领域中使用的经典工具，以展示它们在药理学领域的潜力。
突出了计算方法在可用性和适用于纳米颗粒方面的现状，以及对进一步研究的建议。
纳米颗粒的计算机模拟可以帮助确定这些特定颗粒的作用的目标和填补知识空白。在生物系统中模拟纳米颗粒行为的计算模型，包括预测分子间相互作用和有害副作用的模拟模型，在筛选候选纳米颗粒以用于诊断、成像和药物输送等潜在生物医学用途方面非常有价值。
