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Title of Journal: J Mol Model

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Abbravation: Journal of Molecular Modeling

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Springer Berlin Heidelberg

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DOI

10.1016/1357-2725(95)00159-x

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0948-5023

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Performance of four different force fields for sim

Authors: Chen Dong Li YongZhi Wei ZhiChao Liu Bo
Publish Date: 2014/05/27
Volume: 20, Issue: 6, Pages: 2279-
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Abstract

MonteCarlo conformational searches with four kinds of force fields AMBER94 MM3 MMFFs and OPLS2005 were performed on glycylglycine GlyGly deprotonated glycylglycine GlyGly− glycylglycine chloride anion complex GlyGly · Cl− glycylglycine sodium cation complex GlyGly · Na+ and glycylglycine dihydrate GlyGly · H2O2 Combined with HartreeFock HF and secondorder MøllerPlesset MP2 optimizations conformations within an energy of 20 kJ mol−1 were predicted After MP2 calculations the geometries and relative energies of the predicted structures were the same regardless of the force field used Therefore the performance of different force fields reflects mainly the conformational search process For GlyGly there was practically no difference among the four force fields Due to the complex hydrogen bonding network when involving water the total number of resulting conformers for GlyGly · H2O2 increased drastically Moreover the MMFFs force field fared best in finding the global minimum compared to the remaining three force fields In describing hydrogen bonded and intermolecular complexes we recommend application of the MMFFs and AMBER94 force fields Furthermore the MMFFs and OPLS2005 force fields have a good description of electrostatic interactions This work will contribute to helping the reader make an optimal choice of force field taking into account the latter’s strengths and limitations

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