Polarization Models for Treating Electrostatics Interactions of Protein in Aqueous Solutions

来源 :2012年理论与高性能计算化学国际会议(ICT-HPCC12) | 被引量 : 0次 | 上传用户:wyingying
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The polarization effect is important in simulations of the folding/unfolding process of solvated proteins.The fragment-based polarizable model was developed to simulate the solution conformations of α-conotoxin GI and its single-disulfide analogues.1,2 The polarizability is explicitly described by allowing the partial charges and fragment dipole moments to be variables,with values coming from the energy-based molecular fragmentation calculations.
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