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Covers the study of (primarily homogeneous) macroscopic systems from a heat/energy/entropy point of view. Consider also using the tag: [statistical-mechanics].

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1 answer
130 views

Molecular dynamic simulation of proteins

A puzzled biologist here! Is molecular dynamics simulations actually run on a single protein molecule to give the structure with minimum Gibbs free energy or does it consider many molecules at once ( …
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3 votes
2 answers
514 views

Molecular Dynamics vs energy minimization in protein folding

I am a biologist . I "modelled" the behavior of a fully streched dipeptide using MD. In another exploration, I minimized the energy of the streched dipeptide. I used the same forcefield and implicit w …
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