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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 ...
Vibrational spectroscopy of phosphate-based electrodes for lithium rechargeable batteries.
(2006)
The favorable energy densities and cycling performances attainable from lithium rechargeable batteries has prompted aggressive research in this field for over 30 years. In particular, phosphate-based electrodes receive ...
Single-molecule spectroscopic investigation of the influence that charge-charge interactions, solvation, and confinement have on guest molecule rotational mobility and photostability within silica sol-gel host matrices.
(2006)
To investigate physical immobilization further, guest behavior was monitored within the more highly branched silica nanoparticle matrix, when covalently bonded to silica nanoparticles, and within pores templated by gold ...
Local structures and conductivity in polyethylenimine and polyphosphazene polymer electrolytes.
(2002)
Linear polyethylenimine (LPEI) is structurally analogous to poly(ethylene oxide), with an N-H group in place of the ether oxygen. LPEI systems with dissolved lithium and sodium triflate were prepared and characterized via ...
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 ...
Synthesis and carbon-13 NMR studies of liquid crystals.
(2000)
Eight series of liquid crystals containing an electron-donating group at one end of a conjugated system and an electron-withdrawing group at the other end have been synthesized. The electron-donating group is 4- ...
Synthesis, structure and electrochemical performance of poly(ethylenimine)-based electrolytes.
(2004)
Ion conducting polymers have found application as the electrolyte host in lithium batteries and proton exchange membrane fuel cells as a result of desirable processing and adequate ionic conductivity. Poly(ethylenimine) ...
Polyamine-based polymer electrolyte modification and performance.
(2005)
Finally, lithium secondary batteries that function at room temperature were built using LPAG2EI based SPE and recycled at different temperatures and drain rates for preliminary evaluation. Although the recycling results ...
Hyrdrogen [sic] bonding interactions and cation coordination effects in nitrogen-based polymer electrolytes and model systems /
(2006)
Studies of the model-salt solutions were considerably aided by the formation of crystalline compounds whose structures were solved by single crystal x-ray diffraction methods. The frequency shifts observed in the NH ...
Characterization of crystalline and amorphous phases in poly(N-methylethylenimine) polymer electrolytes and model systems.
(2003)
LPEI is analogous to PEO, except LPEI has a heteroatom that is synthetically versatile because different side groups can be readily attached. LPEI:salt systems are not well understood as polymer electrolytes. Therefore, ...