PHAST：通过统计热力学分析蛋白质样杂聚物
PHAST: Protein-like heteropolymer analysis by statistical thermodynamics
摘要：
PHAST是用标准Fortran编写的软件包，具有MPI和CUDA扩展，能够有效地执行单个或多个杂聚链的并行多规范蒙特卡罗模拟，作为蛋白质的粗粒度模型。结果数据可以直接在其微正则统计热力学模块中进行分析，该模块允许计算熵，热量曲线，比热和自由能。作为一个案例研究，我们研究了聚异多聚物生物启发$Aβ_{25-33}$片段和它们的交叉播种与$IAPP_{20-29}$亚型。观察到良好的平行缩放，即使在数值上困难的一阶像相变，这是适当的内置的完全可重构的力场描述。尽管如此，该软件包是免费和开源的，这将激励用户随时适应它的特定用途。
英文摘要：
PHAST is a software package written in standard Fortran, with MPI and CUDA extensions, able to efficiently perform parallel multicanonical Monte Carlo simulations of single or multiple heteropolymeric chains, as coarse-grained models for proteins. The outcome data can be straightforwardly analyzed within its microcanonical Statistical Thermodynamics module, which allows for computing the entropy, caloric curve, specific heat and free energies. As a case study, we investigate the aggregation of heteropolymers bioinspired on $Aβ_{25-33}$ fragments and their cross-seeding with $IAPP_{20-29}$ isoforms. Excellent parallel scaling is observed, even under numerically difficult first-order like phase transitions, which are properly described by the built-in fully reconfigurable force fields. Still, the package is free and open source, this shall motivate users to readily adapt it to specific purposes.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
