Mixed Quantum Mechanics/Molecular Mechanics Scoring Function To Predict Protein−Ligand Binding Affinity
نویسندگان
چکیده
منابع مشابه
Knowledge-based scoring function to predict protein-ligand interactions.
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It is the purpose of this note to obtain an explicit expression for F(P,Q), and although we confine our statements to the case in which f(p,q) is a polynomial, the results remain formally correct for infinite series. Any polynomial G(P,Q) may, by means of relation (1), be written in a form in which all of the Q-factors occur on the left in each term. This form of the function G(P,Q) will be den...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2010
ISSN: 1549-9618,1549-9626
DOI: 10.1021/ct100315g