Meet SPIKE Prime, your secondary school solution to build students' confidence and introduce 21st century STEM skills. Ideal for classrooms, after school and home.
The binding energy between the Spike RBDs and the docked ligands was calculated over the 100 ns period with thermal_mmgbsa.py python script provided by Schrödinger which takes a Desmond trajectory file, splits it into individual snapshots, runs the Prime-MMGBSA calculations on each frame, and...
The SARS-CoV-2 S protein structure (PDB ID: 6VXX) was manually processed via the Schrodinger Maestro Suite with the Protein Preparation Wizard89removing ligands and water molecules, filling missing residues with Prime90, determining protonation states in physiological pH (7.4) with PropKa91and mini...
The importance of coronavirus spike protein is apparent from it surface-exposed location, suggesting it is a prime target after viral infection for cell-mediated and humoral immune responses as well as artificially designed vaccines and antiviral therapeutics. The SARS-CoV-2 homo-trimeric spike glycopr...