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Hello, I am new to MD simulations, Ubuntu and also for GPU powered computing. I had run some basic simulations using gromacs earlier but with a non GPU system. Now I have upgraded my work station...
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Though selenomethionine and methionine have the same structures, except the replacement of sulphur by selenium in selenomethionine (figure attached), the average mass of selenium (78.96) is more...
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Can anyone clarify, in structure based virtual screening among inhibitor molecules, does minimum binding energy indicates that the docked molecule has shown better binding or better inhibition? If...
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