• Archives of Pharmacal Research
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• 제13권1호
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• pp.43-50
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• 1990

Conformational free energy calculations using an empirical potential function (ECEPP/2) and hydration shell model were carried out on the four-4-aminodiphenyl sulfone analogues of 4, 4'-diamino-2' methyldiphenyl sulfone, 4, 2', 4-triaminodiphenyl sulfone, 4, 4'-diaminodiphenyl sulfone, and 4-aminodiphenyl sulfone as antibacterial agents on Mycobacterium lufu. The conformational energy was minimized from starting conformations which included possible combinations of torsion angles in the molecule. The conformational entropy change of each conformation was computed using a harmonic approximation. To understand the hydration effect on the conformation of the molecule in aqueous solution, the contributions of water-accessible volume and the hydration free energy of each group or atom in the lowest-free-energy conformation was calculated and compared each other. From comparison of the computed lowest-free-energy conformations of four analogues with their antibacterial activities, it is known that the conformation and the hydrophobicity of sulfonyl group and its adjacent carbon atom in each compound are the essential factors to show the strong antibacterial activity.

• 대한화학회지
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• 제22권2호
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• pp.55-61
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• 1978

N-아세틸피롤리돈과그 양성자 형태에 대하여 EHT 및 CNDO/2 분자궤도함수법으로 연구하였다. 계산결과는 분자내의 무거운 원자들의 골격이 평면구조인 경우가 가장 안전하며, 평면형태에서는 트란스-트란스형이 시스-트란스형보다 더 안정함을 나타내고, 양성자화는 고리에 붙어있는 카르보닐 산소에서 더 용이하게 일어남을 나타내고 있다. 이 결과를 콘주게이션, 정전기적 및 입체효과로서 설명하였다.

• Bulletin of the Korean Chemical Society
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• 제35권10호
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• pp.2911-2916
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• 2014

The gas phase structures, energetics, and interconversion pathways of five lowest energy conformers of acetylcholine were examined employing the B3LYP, MP2, and CCSD(T) methods in conjunction with diverse basis sets including the correlation consistent aug-cc-pVDZ and aug-cc-pVTZ basis sets. It is found that use of adequate basis set containing proper polarization and diffuse functions capable of describing the floppy potential energy surface of acetylcholine is important in correctly predicting the relative stability of these conformers. The interconversion pathways and barrier heights between these conformers were elucidated by examining the potential energy surface for torsional motion, which also manifested the presence of chiral conformations of acetylcholine corresponding to the original conformations. On the basis of high level electronic energy calculations and thermal contribution analysis, four lowest energy conformers appear to be populated in the energy range of less than 1 kcal/mol at room temperature.

• Bulletin of the Korean Chemical Society
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• 제23권4호
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• pp.555-562
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• 2002

Isomers based on the RS and EZ geometrical isomerism of the neutral, deprotonated species of HMPAO and their complexes with zinc(Ⅱ) ion have been investigated by semiempirical AM1 optimization method. The Hartree-Fock energies on AM1 geometries o f HMPAO species were calculated with HF/6-31G* methods. Twenty-two isomers of the neutral and twenty isomers of the deprotonated species of HMPAO have been found. The presence of four EE-series isomers of both zinc(Ⅱ) complexes with the neutral and deprotonated HMPAO have been expected and the SREE typical isomer of both types of complexes is the most stable isomer. Energies of complexation of zinc(Ⅱ)/HMPAO isomers with AM1 geometries were calculated by HF/ 6-31G*method. Due to the complexations with zinc(Ⅱ), the structural reorganizations of some isomers of the neutral HMPAO have been occurred. The optimized geometrical parameters of the related conformations have been discussed in terms of their stabilities and existences.

• 한국생물물리학회:학술대회논문집
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• 한국생물물리학회 2003년도 정기총회 및 학술발표회
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• pp.27-27
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• 2003

Conformations of the +5 to +13 charge state of ubiquitin ions have been studied in the gas phase by an Electron Capture Dissociation (ECD) mass spectrometry (MS) technique. This approach has showed that the conformations of the gaseous ions change from the compact to extended structures as the number of protons on the protein ions increases, consistent with previous collisional cross-section measurements by an ion-mobility MS. However, this observation is in contrast to that of the solution-phase where the unique native structure is usually found. The (un)folding stability and kinetics of these gaseous ions were further investigated experimentally using gradual blackbody-radiation or sudden laser-induced thermal heating, respectively. These studies have provided the evidence that the thermodynamics and kinetics of protein (un)folding in the gas phase are quite different from those of the native aqueous proteins.

• Bulletin of the Korean Chemical Society
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• 제25권1호
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• pp.55-58
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• 2004

In this study we have performed ab initio computer simulations to investigate the conformational characteristics of the tetramethoxycalix[4]arenes (1 and 2). The structures of four types (cone, partial cone, 1,2-alternate, and 1,3-alternate) of conformers for each compound have been optimized using ab initio RHF/6-31G and 6-31$G^{**}$ methods. General trends in relative stabilities of tetramethyl ether derivatives of calix[4]arene 1 and p-tert-butylcalix[4]arene 2 are similar and decrease in following order: partial cone (most stable) > cone > 1,3-alternate > 1,2-alternate. The calculated results of the most stable conformation of partial cone structure agree with the reported NMR experimental observations.

• Bulletin of the Korean Chemical Society
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• 제21권5호
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• pp.465-470
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• 2000

The conformations and energies of p-tert-butylcalix[4] crown-6-ether (1) and its alkyl ammonium complexes have been simulated by AM1 semi-empirical quantum mechanics and molecular mechanics calculations using a variety of forcefields (MM2, MM+, CVFF). We performed molecular dynamics calculations to simulate the behavior of these coplexes primartily focusing on the three representative conformations (cone, partial cone, 1,3-alternate) of host molecule 1. When we performed AM1 semi-empirical and molecular mechanics calculations, the one conformation was generally found to be most stable for all the employed calculation methods. The primary binding site of host 1 for the recognition of alkyl ammonium guests was confirmed to be the central part of the crown moiety. The complexation enthalpy calculations revealed that the alkyl amonium cations having smaller and linear alkyl group showed the better complexation efficiencies when combined with p-tert-butylcalix[4]crown-6-ether, that is in satisfactory agreement with the experimental results.

• Bulletin of the Korean Chemical Society
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• 제15권6호
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• pp.483-488
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• 1994

Tetra acyl esters of p-tert-butylcalix[4]arene and calix[4]arene, including acetyl, propionyl, butyryl and isobutyryl, are synthesized and their conformations are inferred from $^1H-NMR$ and $^{13}C-NMR$ spectra. The conformer distribution is affected by the presence of t-butyl group, whereas the acylation products of p-t-butylcalix[4]arene are the cone conformers, those of calix[4]arene are mostly partial cone and/or 1,3-alternate conformers. The conformational outcome is also affected by the method of preparation, the NaH-induced reaction is prefered to the acid-induced reaction for cone and partial cone. Interestingly, 1,2-alternate conformer was isolated in 14% yield from the butyrylation of calix[4]arene.

• Bulletin of the Korean Chemical Society
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• 제17권7호
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• pp.653-655
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• 1996

A comparative molecular field analysis (CoMFA) was carried out for the correlation of the transition state structures and the reaction rates for the SN2 reaction of 4-nitrophenyl benzoate and its sulfur analogs with anionic nucleophiles. The CoMFA analysis showed that both steric and electrostatic effects are important, and the steric contribution increased when nucleophiles are alkoxides or arylsulfides. In this study, we have demonstrated that the CoMFA analysis can be expanded beyond the scope of dealing with reactants and products. The reactant complex and transition state conformations generated along the reaction path can be more appropriately used for the correlation of structures and reaction rates.

• 한국전기화학회:학술대회논문집
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• 한국전기화학회 2002년도 추계총회 및 학술발표회
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• pp.27-27
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• 2002