Assignment of protonation states in proteins and ligands: combining pKa prediction with hydrogen bonding network optimization.
作者： Elmar Krieger , Roland L. Dunbrack , Rob W. W. Hooft , Barbara Krieger
DOI: 10.1007/978-1-61779-465-0_25
关键词:
摘要: … So our goal is not to maximize the number of hydrogen bonds (which may lead to incorrect results), but instead to minimize the number of buried unsatisfied hydrogen bond donors or …
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