Simulation of periplasmic part of TonB protein from Helicobacter Pylori HpTonB(30-285) with Amber ff99SB-ILDN force field. Trajectory contains the whole 387ns simulation. The conformational ensemble i
MD simulation trajectory files, for fully hydrated DPPG bilayer [288 DPPG, 11232 WAT and 288 NA ions]. The SLIPIDS force field was used with Gromacs 5.0.4. Conditions: T=314K. 200 ns trajectory, last
Binding of compounds at the glucose/gliflozin binding site of SGLT2 ranked by their median RMSD between 9 and 10 nanoseconds. * denotes an existing SGLT2 inhibitor.
While significant progress has been made in developing approaches to study amyloid self-assembly leading to homomeric fibril formation by identical proteins, our understanding of heteromeric cross-int
Mucormycosis is a fungal infection of the sinuses, brain and lungs that is the cause of approximately 50% mortality rate despite the available first-line therapy. Glucose-Regulated Protein 78 (GRP78)