Protein folding simulations based on charge variation scheme

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:liu8521
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During protein folding,protein undergoes large conformational change.Its electronic structure is very conformation-dependent.Fixed atomic charges may not be always accurate for the whole folding trajectory.Thus,the atomic charges need to vary with the conformation of protein.In this presentation,I will introduce our recent works1-3 in which charge variation scheme is employed to study the effects of sequence mutation and the influence of environment on protein folding.
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