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首页> 外文期刊>Journal of Computational Chemistry: Organic, Inorganic, Physical, Biological >Polarizable simulations with second order interaction model (POSSIM) force field: Developing parameters for protein side-chain analogues
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Polarizable simulations with second order interaction model (POSSIM) force field: Developing parameters for protein side-chain analogues

机译：具有二阶相互作用模型（POSSIM）力场的极化模拟：蛋白质侧链类似物的开发参数

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摘要

A previously introduced polarizable simulations with second-order interaction model (POSSIM) force field has been extended to include parameters for small molecules serving as models for peptide and protein side-chains. Parameters have been fitted to permit reproducing many-body energies, gas-phase dimerization energies, and geometries and liquid-phase heats of vaporization and densities. Quantum mechanical and experimental data have been used as the target for the fitting. The POSSIM framework combines accuracy of a polarizable force field and computational efficiency of the second-order approximation of the full-scale induced point dipole polarization formalism. The resulting parameters can be used for simulations of the parameterized molecules themselves or their analogues. In addition to this, these force field parameters are currently being used in further development of the POSSIM fast polarizable force field for proteins.
机译：先前引入的具有二阶相互作用模型（POSSIM）力场的可极化仿真已扩展为包括小分子的参数，这些参数可用作肽和蛋白质侧链的模型。已对参数进行了拟合，以允许复制多体能量，气相二聚能以及汽化和密度的几何形状和液相热。量子力学和实验数据已被用作拟合的目标。 POSSIM框架结合了可极化力场的精度和满量程感应点偶极子极化形式的二阶近似的计算效率。所得参数可用于参数化分子本身或其类似物的模拟。除此之外，这些力场参数目前正在用于蛋白质的POSSIM快速极化力场的进一步开发中。

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