Background: The mechanisms underlying protein function and associated conformational change are dominated by a series of local entropy fluctuations affecting the global structure ...
Protein function is a dynamic property closely related to the conformational mechanisms of protein structure in its physiological environment. To understand and control the functi...
Molecular Dynamics (MD) involves solving Newton's equations of motion for a molecular system and propagating the system by time-dependent updates of atomic positions and velo...
This paper presents a molecular mechanics study using a molecular dynamics software (NAMD) coupled to virtual reality (VR) techniques for intuitive bio-nanorobotic prototyping. Us...
Mustapha Hamdi, Antoine Ferreira, Gaurav Sharma, C...
Background: CRANKITE is a suite of programs for simulating backbone conformations of polypeptides and proteins. The core of the suite is an efficient Metropolis Monte Carlo sample...