Simulation studies of nutraceuticals and antimicrobials in exotic environments

自然产生的细菌通过形成一层被称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。被生物膜“污染”的清洁设备是许多行业的主要成本，如纸浆和造纸、食品加工和土壤修复。超临界二氧化碳（SC-CO2）杀死细菌的能力是有记载的，但尚未得到很好的理解。超临界二氧化碳就是二氧化碳（存在于我们的呼吸中，约占大气的0.04%），压力高于73个大气压，温度高于31摄氏度。超临界二氧化碳具有对灭菌有用的特性。SC-CO2的类气体特性使其能够很容易地渗透到细菌中。与气体相比，它的液体性质允许更高浓度的二氧化碳到达细菌。本项目将利用先进的理论技术结合计算机模拟，探索SC-CO2如何杀死细菌，并确定是否可以通过少量特别选择的杀菌分子进一步增强SC-CO2的抗菌能力。将研究两种添加剂：1)短杀菌蛋白和2)抗氧化剂。由于很少或没有对SC-CO2中的细菌膜进行理论建模，因此该研究计划可能会产生新的结果，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".