… We study the interactions of OmpF with pentameric poly-nucleotides (poly-Ns) in silico. The poly-N molecule is forced to translocate through the lumen of OmpF. Subsequently, the structural and dynamical effects of translocation steps on protein and poly-N molecules are explored in detail…[full story at PCB]

…. Two specific endoplasmic reticulum calcium channels, ryanodine receptors (RyRs) and inositol 1,4,5-trisphosphate receptors (IP3Rs) play an important role in Ca2+ regulation. In the present study, we provided a 3D structure of RyR and IP3R by homology modeling, and we predicted their interactions with a known neuroprotective compound, 3-thiomethyl-5,6-(dimethoxyphenyl)-1,2,4-triazine (TDMT), as well as two inhibitors, dantrolene and 2-aminoethoxydiphenyl borate (2-APB)….

Taking into account the steps for the folding pathway of α-helical membrane proteins and relating biophysical parameters to each of these steps, we create a score capable of predicting the propensity for membrane localization and call it FP3mem. By creating a score (FP3mem) encompassing the biophysical parameters involved in the folding of α-helical transmembrane proteins, we provide a scale for […]

Here, we hope to develop valid coarse grained (CG) force filed to study protein aggregation.

There are many methods to detect protein folding intermediates along MD-based protein folding/unfolding pathway. We study to define new computational metrics to find intermediates structures along in silico protein folding pathway.    

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    Holly Quran: "... If you are able to penetrate the provinces of heaven and earth, pass through them! but you shall not pass through except with a power!"

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