Definition and testing of the GROMOS force-field versions 54A7 and 54B7
Definition and testing of the GROMOS force-field versions 54A7 and 54B7
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DOI：
10.1007/s00249-011-0700-9
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发表时间：
2011-07-01
影响因子：
2
通讯作者：
van Gunsteren, Wilfred F.
中科院分区：
文献类型：
--
作者：
Schmid, Nathan;Eichenberger, Andreas P.;van Gunsteren, Wilfred F.
New parameter sets of the GROMOS biomolecular force field, 54A7 and 54B7, are introduced. These parameter sets summarise some previously published force field modifications: The 53A6 helical propensities are corrected through new phi/psi torsional angle terms and a modification of the N-H, C=O repulsion, a new atom type for a charged -CH3 in the choline moiety is added, the Na+ and Cl- ions are modified to reproduce the free energy of hydration, and additional improper torsional angle types for free energy calculations involving a chirality change are introduced. The new helical propensity modification is tested using the benchmark proteins hen egg-white lysozyme, fox1 RNA binding domain, chorismate mutase and the GCN4-p1 peptide. The stability of the proteins is improved in comparison with the 53A6 force field, and good agreement with a range of primary experimental data is obtained.
