Simulation studies of nutraceuticals and antimicrobials in exotic environments

自然产生的细菌通过形成一种名为生物膜的糖层来保护自己，这使它们能够抵抗传统的清洁技术。在纸浆和造纸生产、食品加工和土壤修复等许多行业中，被生物膜污染的清洁设备是一项主要成本。超临界二氧化碳(SC-CO2)杀灭细菌的能力是有文献记载的，但还没有被很好地理解。超临界二氧化碳是压力高于73大气压、温度高于31摄氏度的二氧化碳(存在于我们的呼吸中，约占大气的0.04%)。超临界二氧化碳具有对杀菌有用的特性。SC-CO2的气态特性使其能够很容易地渗透到细菌体内。与气体相比，其类似液体的性质允许更高浓度的二氧化碳到达细菌。该项目将利用先进的理论技术和计算机模拟相结合，探索超临界二氧化碳如何杀灭细菌，并确定是否可以通过少量特别挑选的杀菌分子来进一步增强超临界二氧化碳的S抗菌能力。将研究两种类型的添加剂：1)短杀菌蛋白和2)抗氧化剂。由于在超临界二氧化碳中很少或根本没有建立细菌膜的理论模型，这项研究计划可能会产生新的结果，这些结果可能会对受细菌生物膜“污染”影响的行业产生积极的经济影响。

Naturally occurring bacteria protect themselves by the formation of a sugary layer called a biofilm which allows them to resist to traditional cleansing techniques. Cleansing equipment "fouled" with biofilms is a major cost in many industries such as pulp and paper production, food processing and soil remediation. The ability of supercritical carbon dioxide (SC-CO2) to kill bacteria is documented but not well understood. Supercritical carbon dioxide is simply carbon dioxide (present in our breath and making up about 0.04% of the atmosphere) at pressures higher than 73 atmospheres and temperatures higher than 31 Celsius. Supercritcal carbon dioxide has properties that are useful to sterilization. The gas-like properties of SC-CO2 allow it to readily penetrate to the bacteria. Its liquid-like properties allow a much higher concentration of carbon dioxide to reach the bacteria compared to the gas. This project will explore how SC-CO2 kills bacteria using advanced theoretical techniques combined with computer simulation and determine if SC-CO2's antimicrobial capability can be further enhanced with small amounts of specially selected bactericidal molecules. Two types of additive will be studied: 1) short bactericidal proteins and 2) antioxidants. Because little or no theoretical modelling of bacterial membranes in SC-CO2 has been done, this research program is likely to yield novel results that may have a positive economic impact on industries affected by bacterial biofilm "fouling".