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1. 1. Bridging the gap between computational chemistry and macromolecular crystallography

   Författare :Octav Caldararu; Beräkningskemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Protein structure; X-ray crystallography; Neutron crystallography; Quantum mechanics; QM MM; Quantum refinement; Ensemble refinement; Water structure;

   Sammanfattning : Knowledge of the atomic structure of biomolecules, such as proteins, is paramount to understanding their function and interactions in the human body. For example, knowledge of the atomic structure of a target protein is crucial for developing drugs that bind strongly to it and thus help cure diverse diseases. LÄS MER