Browsing by Subject "Molecular dynamics."
Now showing items 1-10 of 10
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A computational study of the structural, spectroscopic, thermochemical and binding properties of quinones involved in photosynthesis.
(1998)The functions of the quinones present in both plant and bacterial photosynthetic reaction centers is still not completely understood. Presented here is a detailed computational study of a variety of properties of various ... -
Design and synthesis of bistable and tristable [2]catenanes as probes for non-covalent molecular interactions.
(2007)With wider bis(p-benzyl)methyl spacers in 4,4'-dipyridinium macrocycles interlocked with the BPP34C10, four symmetric [2]catenanes have been studied. Symmetric blocking groups on tethers enabled either pathway for ... -
Design of new molecular dynamics global minimum search protocols for mapping energy landscapes and conformations of folded polypeptides and mini-proteins.
(2005)First, a new MD search strategy called DIvergent Path (DIP) search simulation is developed in which the simulations start with several independent polypeptides having the same initial coordinates and temperatures but ... -
Electron impact excitation of the hydrogen molecule /
(The University of Oklahoma., 1968) -
Studies of line width of microwave spectra of symmetric top molecules /
(The University of Oklahoma., 1967) -
Testing recently-developed molecular dynamics protocols for structure prediction of polypeptides and prion proteins.
(2007)Two MD protocols were recently developed that allow a polypeptide to search the PE surface in search of the global PE minimum, which should correspond to the experimental structure. alpha-helical secondary structures have ... -
A theory of internal rotation for completely asymmetric molecules with applications to CHb2sDCOH, CDb2sHCOH AND Cb6sHb5sCOH /
(The University of Oklahoma., 1962) -
Understanding and design of molecular dynamics based simulation methods.
(2006)Several new strategies for employing modified molecular dynamics (MD) protocols for finding energy minima were developed developed. First, we derived a new method of searching for the lowest energy conformation by employ ... -
Vibrational spectra of crystals of compounds with methylene chains /
(The University of Oklahoma., 1965)