Abstract:Accurate hydrogen placement in molecular modeling is crucial for studying the interactions and dynamics of biomolecular systems. It is difficult to locate hydrogen atoms from many experimental structural characterization approaches, such as due to the weak scattering of x-ray radiation. Hydrogen atoms are usually added and positioned <i>in silico</i> when preparing experimental structures for modeling and simulation. The carboxyl functional group is a prototypical example of a functional group that… Show more
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