• Journal of the Korean Chemical Society
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• v.21 no.1
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• pp.32-37
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• 1977

Conformations of nine 2-substituted furan, thiophene and pyrrole compounds have been studied by EHT methods. The preferred conformations of furan derivatives were trans form, which were mainly stabilized by electrostatic interactions. For thiophenes, electronic conjugation between the ring S and carbonyl oxygen was dominant, while for pyrroles both the electrostatic and conjugation effects were operative in determining the preferred conformations. Results of EHT calculation agreed well with experimentally determined preferences.

• Journal of the Korean Chemical Society
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• v.39 no.5
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• pp.329-337
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• 1995

Energetic oxetane derivatives which undergo cationic polymerizations have been investigated theoretically by using ab initio HF/3-21G calculations. We have examined structures, charges, and molecular electrostatic potentials. The ring structure of oxetane has changed significantly due to (1) the introduction of large substituents in the ring or (2) the addition of either proton or BF3. This structural change is attributed to electrostatic interactions and/or steric repulsions. The nucleophilicity and basicity of oxetane derivatives can be explained by the negative charge and the minimum electrostatic potential value of O atom. The reactivity in the polymerization can be rationalized by (1) the basicity of O atom and (2) the difference between HOMO energy of oxetanes and LUMO energy of activated oxetane polymeric chains. Our calculations predict that 3-azidomethyl-3-methyl oxetane (AMMO) is more basic than 3-nitratomethyl-3-methyl oxetane (NMMO), and AMMO is more reactive toward both AMMO and NMMO polymeric chains. Our results are in good agreement with previous experimental data.

• 한국생물공학회:학술대회논문집
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• 2001.11a
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• pp.468-470
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• 2001

Chitosan-alginate capsules were formed by the electrostatic interactions and had appropriate mechanical strength, permeability to albumin and stability to hepatocyte. Pig hepatocytes were isolated and immobilized in chitosan-alginate capsules. Encapsulation in 3 minutes and spheroid formation period of 24 hours were optimum condition for the high liver function. Pig hepatocytes density of $90.{\times}10^6$ cells/mL in capsules was suitable for the application to bioartificial liver support system.

• Proceedings of the Korean Biophysical Society Conference
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• 1996.07a
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• pp.21-21
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• 1996

The hyperthermostable protein, rubredoxin from Pyrococcus furiosus is 53-residue protein with a three-stranded anti-parallel $\beta$-sheet and several loops. To investigate the effect of changes of electrostatic and hydrophobic interactions on the structure and dynamic property of P. furiosus rubredoxin, molecular dynamics simulations in water were performed on three mesophilic rubredoxins, P, furiosus rubresoxin, and 5 mutants of P. furiosus rubredoxin. (omitted)

• Proceedings of the Korean Society for Noise and Vibration Engineering Conference
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• 2009.10a
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• pp.467-471
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• 2009

In this study a cantilevered carbon nanotube(CNT) switch was investigated with the linear and the nonlinear structural models incorporating the electrostatic force and van der Waals interactions between the CNT and ground surface. Due to the applied voltage and van der Waals interactions the CNT deforms statically and dynamically and finally pull into the surface. When the nonlinear model is considered in case of the relatively large gap between the CNT and the surface, the static pull-in voltage was increased due to the nonlinear hardening effect. Also the dynamic response was investigated with the different external dc and ac voltages. The CNT shows various dynamic behaviors and instabilities including dynamic pull-in. Based on this study, further research on the dynamic and nonlinear stability of CNT nanodevices should be requested to develop the new type of nano switches or nano-memory.

• BMB Reports
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• v.44 no.2
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• pp.102-106
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• 2011

Thermodynamic stability and refolding kinetics of firefly luciferase and three representative mutants with depletion of negative charge on a flexible loop via substitution of Glu by Arg (ER mutant) or Lys (EK mutant) as well as insertion of another Arg in ER mutants (ERR mutant) was investigated. According to thermodynamic studies, structural stability of ERR and ER mutants are enhanced compared to WT protein, whereas, these mutants become prone to aggregation at higher temperatures. Accordingly, it was concluded that enhanced structural stability of mutants depends on more compactness of folded state, whereas aggregation at higher temperatures in mutants is due to weakening of intermolecular repulsive electrostatic interactions and increase of intermolecular hydrophobic interactions. Kinetic results indicate that early events of protein folding are accelerated in mutants.

• Proceedings of the KSME Conference
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• 2007.05a
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• pp.343-348
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• 2007

Molecular dynamics study of thermal NIL (Nano Imprint Lithography) process is performed to examine stamp-resist interactions. A layered structure consists of Ni stamp, poly-(methylmethacrylate) thin film resist and Si substrate was constructed for isothermal ensemble simulations. Imposing confined periodicity to the layered unit-cell, sequential movement of stamp followed by NVT simulation was implemented in accordance with the real NIL process. Both vdW and electrostatic potentials were considered in all non-bond interactions and resultant interaction energy between stamp and PMMA resist was monitored during stamping and releasing procedures. As a result, the stamp-resist interaction energy shows repulsive and adhesive characteristics in indentation and release respectively and irregular atomic concentration near the patterned layer were observed. Also, the spring back and rearrangement of PMMA molecules were analyzed in releasing process.

• Analytical Science and Technology
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• v.30 no.2
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• pp.89-95
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• 2017

The thermodynamic functions for the binding of the peptide Substance P (SP) on the surface of lipid vesicles made of various types of lipids were obtained by using isothermal titration calorimetry. The reaction enthalpies measured from the experiments were -0.11 to $-4.5kcal\;mol^{-1}$. The sizes of the lipid vesicles were measured with dynamic light scattering instrument in order to get the correlation between the reaction enthalpies and the vesicle sizes. The bindings of SP on the lipid vesicles with diameter of 37 to 108 nm were classified into the enthalpy-driven reaction or the entropy-driven reaction according to the size of the lipid vesicles. For the enthalpy-driven binding reaction, the significance of the electrostatic interactions between SP and lipid molecules was affirmed from the experimental results of the DMPC/DMPG/DMPH and DMPC/DMPS/DMPH vesicles as well as the importance of the hydrophobic interactions between hydrophobic groups of SP and lipid molecules.

• Food Science of Animal Resources
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• v.30 no.5
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• pp.746-754
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• 2010

Response surface methodology was adopted to model and optimize the effects of microbial transglutaminase (TG) and calcium alginate (CA) systems of various ratios on the gelation characteristics of porcine myofibrillar protein (MP) at various salt levels. The CA system consisting of sodium alginate (SA), calcium carbonate (CC) and glucono-$\delta$-lactone (GdL) showed no remarkable changes in the salt-soluble fraction, and only minor effects on electrostatic interactions were observed. Increasing CA concentration caused acid-induced hydrophobic interactions in MPs, resulting in increased MP gel strength. The TG system, containing TG and sodium caseinate (SC), induced cold-set MP gelation by formation of covalent bonding. The main advantage of the combined system was a higher cooking yield when the MP gel was heated. These results indicated that 0.7% TG combined with 0.8% CA system can form a viscoelastic MP gel, regardless of salt levels.

• Bulletin of the Korean Chemical Society
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• v.29 no.4
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• pp.741-748
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• 2008

We have studied the folding mechanism of $\beta$ -hairpins in the proteins 1GB1, 3AIT and 1A2P by conducting unfolding simulations at moderately high temperatures. The analysis of trajectories obtained from molecular dynamics simulations in explicit aqueous solution suggests that the positions of the hydrophobic core residues lead to subtle differences in the details of folding dynamics. However, the folding of three different hairpins can be explained by a unified mechanism that is a blend of the hydrogen-bond-centric and the hydrophobiccentric models. The initial stage of $\beta$-hairpin folding involves various partially folded intermediate structures which are stabilized by both the van der Waals interactions of hydrophobic core residues and the electrostatic interactions of non-native hydrogen bonds. The native structure is obtained by forming native contacts in the final tune-up process. Depending on the relative positions of the hydrophobic residues, the actual mechanism of hairpi n folding may or may not exhibit well-defined intermediates.