Quantum mechanical electronic structure calculation reveals orientation dependence of hydrogen bond energy in proteins.


Hydrogen bond plays a unique role in governing macromolecular interactions with exquisite specificity. These interactions govern the fundamental biological processes like protein folding, enzymatic catalysis, molecular recognition. Despite extensive research work, till date there is no proper report available about the hydrogen bond's energy surface with… (More)
DOI: 10.1002/prot.25271


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