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Partitioning into phosphatidylcholine–cholesterol membranes: liposome measurements, coarse-grained simulations, and implications for bioaccumulation
Environmental Science: Processes & Impacts ( IF 4.3 ) Pub Date : 2023-05-02 , DOI: 10.1039/d3em00081h Thomas D Potter 1 , Nicola Haywood 2 , Alexandre Teixeira 2 , Geoff Hodges 2 , Elin L Barrett 2 , Mark A Miller 1
Environmental Science: Processes & Impacts ( IF 4.3 ) Pub Date : 2023-05-02 , DOI: 10.1039/d3em00081h Thomas D Potter 1 , Nicola Haywood 2 , Alexandre Teixeira 2 , Geoff Hodges 2 , Elin L Barrett 2 , Mark A Miller 1
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Membrane–water partitioning is an important physical property for the assessment of bioaccumulation and environmental impact. Here, we advance simulation methodology for predicting the partitioning of small molecules into lipid membranes and compare the computational predictions to experimental measurements in liposomes. As a step towards high-throughput screening, we present an automated mapping and parametrization procedure to produce coarse-grained models compatible with the Martini 3 force field. The methodology is general and can also be used for other applications where coarse-grained simulations are appropriate. This article addresses the effect on membrane–water partitioning of adding cholesterol to POPC (1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine) membranes. Nine contrasting neutral, zwitterionic and charged solutes are tested. Agreement between experiment and simulation is generally good, with the most challenging cases being permanently charged solutes. For all solutes, partitioning is found to be insensitive to membrane cholesterol concentration up to 25% mole fraction. Hence, for assessment of bioaccumulation into a range of membranes (such as those found in fish), partitioning data measured in pure lipid membranes are still informative.
中文翻译：
磷脂酰胆碱-胆固醇膜的分配：脂质体测量、粗粒度模拟以及对生物累积的影响
膜-水分配是评估生物累积和环境影响的重要物理性质。在这里，我们提出了预测小分子分配到脂质膜中的模拟方法，并将计算预测与脂质体中的实验测量进行比较。作为迈向高通量筛选的一步，我们提出了一种自动映射和参数化程序，以生成与 Martini 3 力场兼容的粗粒度模型。该方法是通用的，也可用于适合粗粒度模拟的其他应用。本文讨论了向 POPC (1-palmitoyl-2-oleoyl- sn)添加胆固醇对膜-水分配的影响-甘油-3-磷酸胆碱）膜。测试了九种对比中性、两性离子和带电溶质。实验和模拟之间的一致性通常很好，最具挑战性的情况是永久带电的溶质。对于所有溶质，分配对摩尔分数高达 25% 的膜胆固醇浓度不敏感。因此，为了评估一系列膜（例如在鱼类中发现的膜）的生物累积性，在纯脂质膜中测量的分配数据仍然具有丰富的信息。
更新日期：2023-05-02
中文翻译：
磷脂酰胆碱-胆固醇膜的分配：脂质体测量、粗粒度模拟以及对生物累积的影响
膜-水分配是评估生物累积和环境影响的重要物理性质。在这里，我们提出了预测小分子分配到脂质膜中的模拟方法，并将计算预测与脂质体中的实验测量进行比较。作为迈向高通量筛选的一步，我们提出了一种自动映射和参数化程序，以生成与 Martini 3 力场兼容的粗粒度模型。该方法是通用的，也可用于适合粗粒度模拟的其他应用。本文讨论了向 POPC (1-palmitoyl-2-oleoyl- sn)添加胆固醇对膜-水分配的影响-甘油-3-磷酸胆碱）膜。测试了九种对比中性、两性离子和带电溶质。实验和模拟之间的一致性通常很好，最具挑战性的情况是永久带电的溶质。对于所有溶质，分配对摩尔分数高达 25% 的膜胆固醇浓度不敏感。因此，为了评估一系列膜（例如在鱼类中发现的膜）的生物累积性，在纯脂质膜中测量的分配数据仍然具有丰富的信息。
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