Investigation on two human defensin dimers: structure prediction and refinement using a combined simulation strategy

Liqun Zhang
Defensins are cationic cysteine-rich small molecules belonging to the innate immune system. Most defensins form dimers that can enhance their function. Thus, predicting their dimer structures, if unavailable, is important. In this project, a combined simulation strategy is applied to predict dimer structures of two defensins, human defensin type 2 (hBD-2) and human defensin type 5 (HD5), which includes predicting the initial dimer structure running implicit solvent replica-exchange (REX) simulations with a GBSW module, then...
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