A computational study of cellulose regeneration: Coarse-grained molecular dynamics simulations.

Understanding the microscopic mechanisms of regeneration of cellulose is prerequisite for engineering and controlling its material properties. In this paper, we performed coarse-grained Martini 3 molecular dynamics simulations of cellulose regeneration at a scale comparable to the experiments. The X-ray diffraction (XRD) curves were monitored to follow the structural changes of regenerated cellulose and trace formation of cellulose sheets and crystallites.

Photothermal effects induced by surface plasmon resonance at graphene/gold nanointerfaces: A multiscale modeling study.

Surface plasmon resonance (SPR) biosensors have enormous potential in biological recognitions and biomolecular interactions, especially for the real time measurement of disease diagnosis and drug screening. Extensive efforts have been invested to ameliorate the sensing performances, while the photothermal effects, which are induced by the plasmon resonance, have an obvious impact. However, due to the limitations of experimental approaches, the theoretical mechanisms and specific influences of the SPR sensors with photothermal effects are few researched.

DFT coupled with NEGF study of ultra-sensitive HCN and HNC gases detection and distinct I-V response based on phosphorene.

The sensing performances of pristine and X-doped phosphorene substrates (X = Al, Si, and S atoms) toward the adsorption of the toxic gases HCN and HNC were systematically investigated by first-principles simulations. The numerical results show that the pristine phosphorene is sensitive to HCN and HNC molecules with moderate adsorption energy, excellent charge transfer, high sensitivity and selectivity, implying its potential applications as excellent HCN and HNC sensors. In addition, the Al-doped phosphorene exhibits extremely high reactive activity toward HCN and HNC gases; thus, it has potential for use as a metal-free catalyst for activating or catalyzing HCN or HNC adsorbates.

Disulfide-linked liposomes: effective delivery vehicle for Bcl-2 antisense oligodeoxyribonucleotide G3139.

Background: Disulfide-linked oligodeoxyribonucleotide (ODN) liposomes were formulated and evaluated for the delivery of antisense ODN G3139 in KB human oral carcinoma cells.

Materials And Methods: Liposomes composed of 1,2-di-(9Z-octadecenoyl)-3-trimethylammo-nium-propane (DOTAP)/egg phosphatidylcholine/alpha-tocopheryl polyethylene glycol 1000 succinate were incorporated with hydrophobized disulfide-linked ODN. Disulfide-linked ODN liposomes were characterized for their size, ODN intracellular delivery, Bcl-2 mRNA and protein expression, growth inhibition, and chemosensitization.

Efficient delivery of antisense oligodeoxyribonucleotide g3139 by human serum albumin-coated liposomes.

Human serum albumin (HSA)-coated liposomal formulations were synthesized and evaluated for the delivery of antisense oligodeoxyribonucleotide (ODN) G3139 in KB human oral carcinoma cells. Liposomes composed of dimethyldioctadecyl ammonium bromide/egg phosphatidylcholine/alpha-tocopheryl polyethylene glycol 1000 succinate (58:40:2 molar ratio) complexed with G3139 and coated with HSA were investigated for Bcl-2 downregulating activity. Cellular uptake of HSA-coated liposome-ODN complexes was more efficient than the uncoated liposome-ODN complexes.