论文标题
研究分子动力学的冷凝聚合物系统的热力学，结构和能量特性的工作流程
Workflow for investigating thermodynamic, structural and energy properties of condensed polymer systems from Molecular Dynamics
论文作者
论文摘要
软物质材料和聚合物广泛用于药物的控制递送。仿真和建模提供了在原子量表上的见识，从而实现了无法实验的控制水平。我们提出了用于建模，模拟和分析多乳酸 - 乙醇酸（PLGA）的结构和热力学反应特性的工作流程协议，这是一种经过良好研究和FDA认可的材料。我们将一系列分子动力学，计算化学，高度平行的脚本和分析工具连接起来，用于在凝结相中生成散装聚合物的性能。我们提供导致玻璃过渡温度，焓，密度，等速热容量，热膨胀系数，等温可压缩性，散装模量，声速，粘着能量，粘性能量和溶解性参数的工作流。计算的属性与实验非常吻合，如果可用。该方法已扩展到各种聚合物类型和环境。
Soft matter materials and polymers are widely used in the controlled delivery of drugs. Simulation and modeling provide insight at the atomic scale enabling a level of control unavailable to experiments. We present a workflow protocol for modeling, simulating, and analyzing structural and thermodynamic response properties of poly-lactic-co-glycolic acid (PLGA), a well-studied and FDA approved material. We concatenate a battery of molecular dynamics, computational chemistry, highly parallel scripting, and analysis tools for generating properties of bulk polymers in the condensed phase. We provide the workflow leading to the glass transition temperature, enthalpy, density, isobaric heat capacity, thermal expansion coefficient, isothermal compressibility, bulk modulus, sonic velocity, cohesive energy, and solubility parameters. Calculated properties agree very well with experiments, when available. This methodology has been extended to a variety of polymer types and environments.
