Accelerated Adaptive Integration Method
نویسندگان
چکیده
منابع مشابه
Accelerated Adaptive Integration Method
Conformational changes that occur upon ligand binding may be too slow to observe on the time scales routinely accessible using molecular dynamics simulations. The adaptive integration method (AIM) leverages the notion that when a ligand is either fully coupled or decoupled, according to λ, barrier heights may change, making some conformational transitions more accessible at certain λ values. AI...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry B
سال: 2014
ISSN: 1520-6106,1520-5207
DOI: 10.1021/jp502358y