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Auto-binding of the N-terminal in the HIV-1 protease maturation process
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All-atom molecular simulation (500 ns) of immature HIV-1 protease. The protease becomes mature by first binding its own N-terminal, initially connected to another protein,...
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MD simulation reproduces crystallographic trypsin-benzamidine complex by free ligand binding
ps3grid
1,180 views
We performed hundres of MD simulations of free benzamidine binding to trypsin. We have captured several events of binding reproducing the crystallographic mode (PDB 3PTB). ...
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MD simulation reproduces crystallographic waters in pocket upon trypsin-benzamidine binding
ps3grid
353 views
Crystallographic waters found at trypsin's pocket are shown transparent, together with Asp189 sidechain and benzamidine. We performed hundreds of free benzamidine binding M...
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Proteins are complex molecules essential to life
ps3grid
242 views
The Laboratory of Computational Biophysics studies protein dynamics, kinetics and energetics using mainly molecular dynamics simulations on graphics processing units.
In...
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Wide-opening of the HIV-1 protease active site
ps3grid
2,947 views
This is a 50 ns all-atom simulation of the HIV-1 protease showing the wide-opening of the active site. The function of the HIV-1 protease is to cut polyprotein chains. It d...
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2010_03_HERG_bind_HD
ps3grid
146 views
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2010_03_GA_HD
ps3grid
269 views
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2010_02_TRYP.org_HD.avi
ps3grid
346 views
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2009_12_HERG_overview_HD
ps3grid
137 views
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2009_12_HERG_bind_HD
ps3grid
238 views
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