Characterization of Biaryl Torsional Energetics and its Treatment in OPLS All-Atom Force Fields
نویسندگان
چکیده
منابع مشابه
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
The parametrization and testing of the OPLS all-atom force field for organic molecules and peptides are described. Parameters for both torsional and nonbonded energetics have been derived, while the bond stretching and angle bending parameters have been adopted mostly from the AMBER all-atom force field. The torsional parameters were determined by fitting to rotational energy profiles obtained ...
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The development and validation of new peptide dihedral parameters are reported for the OPLS-AA force field. High accuracy quantum chemical methods were used to scan φ, ψ, χ1, and χ2 potential energy surfaces for blocked dipeptides. New Fourier coefficients for the dihedral angle terms of the OPLS-AA force field were fit to these surfaces, utilizing a Boltzmann-weighted error function and system...
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ÐThe molecular structures and barriers for the internal rotation around the OCÿCO single bond in four a-ketoamides and eight a-ketocarbonyls have been determined from the MP3/aug-cc-pVDZ and MP2/aug-cc-pVDZ calculations. a-Ketocarbonyls with non-bulky substituents adopt planar conformations with two carbonyl oxygens in s-trans arrangement. The s-cis conformation is signi®cantly less stable due ...
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ژورنال
عنوان ژورنال: Journal of Chemical Information and Modeling
سال: 2013
ISSN: 1549-9596,1549-960X
DOI: 10.1021/ci4001597