Elastin-like polypeptides (ELPs) undergo a sharp solubility transition from low-temperature solvated phases to coacervates at elevated temperatures, driven by the increased strength of hydrophobic interactions at higher temperatures. The transition temperature, or “cloud point”, critically depends on sequence composition, sequence length, and concentration of the ELPs. In this work, we present a temperature-dependent, implicit solvent, sequence-specific coarse-grained (CG) simulation model that reproduces the transition temperatures as a function of sequence length and guest residue identity of various experimentally probed ELPs to appreciable accuracy. Our model builds upon the self-organized polymer model introduced recently for intrinsically disordered polypeptides (SOP-IDP) and introduces a semi-empirical functional form for the temperature dependence of hydrophobic interactions. In addition to the fine performance for various ELPs, we demonstrate the ability of our model to capture the thermal compactions in dominantly hydrophobic IDPs, consistent with experimental scattering data. With the high computational efficiency afforded by the CG representation, we envisage that the model will be ideally suited for simulations of large-scale structures such as ELP networks and hydrogels, as well as agglomerates of IDPs.

中文翻译：

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热压实的无序和类似弹性蛋白的多肽：一个温度相关的，特定于序列的粗粒模拟模型。

弹性蛋白样多肽（ELPs）在高温下经历了从低温溶剂化相到凝聚层的急剧溶解性转变，这是由于高温下疏水相互作用的强度增加所致。转变温度或“浊点”主要取决于序列组成，序列长度和ELP的浓度。在这项工作中，我们提出了一个依赖温度的隐式溶剂，序列特定的粗粒（CG）模拟模型，该模型可将转变温度作为各种实验探查的ELP的序列长度和来宾残基身份的函数，以可观的准确性进行再现。我们的模型建立在最近针对固有无序多肽（SOP-IDP）引入的自组织聚合物模型的基础上，并针对疏水相互作用的温度依赖性引入了半经验的功能形式。除了各种ELP的优良性能外，我们还证明了我们的模型能够捕获主要为疏水性IDP的热压实的能力，这与实验散射数据一致。借助CG表示提供的高计算效率，我们设想该模型将非常适合大型结构（例如ELP网络和水凝胶以及IDP团聚体）的仿真。我们证明了我们的模型能够捕获主要为疏水性IDP中的热压实的能力，与实验散射数据一致。借助CG表示提供的高计算效率，我们设想该模型将非常适合大型结构（例如ELP网络和水凝胶以及IDP团聚体）的仿真。我们证明了我们的模型能够捕获主要为疏水性IDP中的热压实的能力，与实验散射数据一致。借助CG表示提供的高计算效率，我们设想该模型将非常适合大型结构（例如ELP网络和水凝胶以及IDP团聚体）的仿真。