Anisotropic, Polarizable Molecular Mechanics Studies of Inter- and Intramolecular Interactions and Ligand−Macromolecule Complexes. A Bottom-Up Strategy
نویسندگان
چکیده
منابع مشابه
postnatal studies of bats (pipistrellus kuhlii and miniopterus schreibersii) & histomorphology and histochemistry studies of organs and diseases of (neurergus microspilotus and n. kaiseri)
1. to determine whether difference in birth body mass influenced growth performance in pipistrellus kuhlii we studied a total of 12 captive-born neonates. bats were assigned to two body mass groups: light birth body mass (lbw: 0.89 ± 0.05, n=8) and heavy birth body mass (hbw: 1.35 ± 0.08, n=4). heavier body mass at birth was associated with rapid postnatal growth (body mass and forearm length) ...
Inter- and intramolecular dispersion interactions
We have investigated the performance of a variety of density functional methods for weak intra- and intermolecular dispersion interactions. Grimme's empirical dispersion correction method is shown to give a good description for these interactions and helps to improve the description of water-hexamer isomers, noble-gas dimers, hydrocarbon C(12)H(12) isomers, branching energy of linear versus bra...
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An Anisotropic Polarizable Water Model: Incorporation of All-Atom Polarizabilities into Molecular Mechanics Force Fields
published in Advance ACS Absrracrs, March 15, 1994. 0022-3654/94/2098-4180%04.S0/0 associated with the use of the resulting potential, since it is well known that the evaluation of many-body functions is computationally demanding.
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2007
ISSN: 1549-9618,1549-9626
DOI: 10.1021/ct700134r