Recent Progress in Treating Protein–Ligand Interactions with Quantum-Mechanical Methods
نویسندگان
چکیده
منابع مشابه
Recent Progress in Treating Protein–Ligand Interactions with Quantum-Mechanical Methods
We review the first successes and failures of a "new wave" of quantum chemistry-based approaches to the treatment of protein/ligand interactions. These approaches share the use of "enhanced", dispersion (D), and/or hydrogen-bond (H) corrected density functional theory (DFT) or semi-empirical quantum mechanical (SQM) methods, in combination with ensemble weighting techniques of some form to capt...
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ژورنال
عنوان ژورنال: International Journal of Molecular Sciences
سال: 2016
ISSN: 1422-0067
DOI: 10.3390/ijms17050742