A novel antibody humanization method based on epitopes scanning and molecular dynamics simulation.
Therefore, it is more likely that this residue is structurally important, as suggested in a recent computational work, where molecular dynamics simulations and computational alanine scanning mutagenesis revealed that Y73 is part of the 'hot centre' of the subunit subunit interaction, an aromatic cluster located in the middle of the binding interface involved in the stabilization of the protein.
As proof of concept, we applied a residue scan and molecular dynamics strategy using RT crystal structures to predict mutations that confer resistance to DAPYs rilpivirine, etravirine, and investigational microbicide dapivirine.
Blots were visualized using enhanced chemiluminescence detection solution (Amersham Pharmacia Biotech, Piscataway, NJ) and scanned with a Phosphor Imager (Molecular Dynamics; Piscataway, NJ).
The blots were scanned and analysed with the molecular dynamics densitometer and ImageQuant software.
The intermolecular interaction between TGF-β and its cognate receptor is characterized in detail using molecular dynamics simulation, binding energetic analysis, and alanine scanning.
His research involves measuring and simulating this stored energy using nanoscale differential scanning calorimetry (nanoDSC) and molecular dynamics (MD) to visualize the full range of defects produced during irradiation.
The membrane was exposed to a phosphor imager plate overnight and scanned using a phosphorimager storm 820 (molecular dynamics).
The molecular adducts were studied using differential scanning calorimetry, wide angle X-ray diffraction, scanning electron microscopy, mass spectrometry, oscillatory shear rheology, and molecular dynamics simulation.
We have performed in situ scanning electron microscopy tensile experiments and molecular dynamics (MD) simulations on nominally defect-free single-crystalline Au nanowhiskers.
Through combined scanning probe imaging, electrical transport and atomic-scale molecular dynamics, we demonstrate that conductance variations can be modelled by the nucleation-dominated reversal of domains.
