Carbonic anhydrase binding site parameterization in OPLS-AA force field
نویسندگان
چکیده
منابع مشابه
Parameterization of OPLS-AA force field for the conformational analysis of macrocyclic polyketides
The parameters for the OPLS-AA potential energy function have been extended to include some functional groups that are present in macrocyclic polyketides. Existing OPLS-AA torsional parameters for alkanes, alcohols, ethers, hemiacetals, esters, and ketoamides were improved based on MP2/aug-cc-pVTZ and MP2/aug-cc-pVDZ calculations. Nonbonded parameters for the sp(3) carbon and oxygen atoms were ...
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ژورنال
عنوان ژورنال: Bioorganic & Medicinal Chemistry
سال: 2013
ISSN: 0968-0896
DOI: 10.1016/j.bmc.2012.10.040