Corner flapping: a simple and fast algorithm for exhaustive generation of ring conformations

Gotō, Hitoshi; Ōsawa, Eiji

doi:10.1021/ja00206a046

Cited by 443 publications

(237 citation statements)

References 0 publications

Supporting

Mentioning

231

Contrasting

Order By: Relevance

“…The initial parameters were created with BARISTA, and a conformation search within 5 kcal/mol was carried out to find the global minimum conformation with MMFF94S parameter. [16][17][18] DNeasy Plant Mini Kit (Qiagen) was used to purify DNA from plant materials; glass milk (Gentra Systems) was used to purify the DNA further. HotStarTaq polymerase (Qiagen) was used for the polymerase chain reaction (PCR).…”

Section: Methodsmentioning

confidence: 99%

See 1 more Smart Citation

Sesquiterpenoids Isolated from Eupatorium glehnii. Isolation of Guaiaglehnin A, Structure Revision of Hiyodorilactone B, and Genetic Comparison

Tori

Morishita

Hirota

et al. 2008

CHEMICAL & PHARMACEUTICAL BULLETIN

View full text Add to dashboard Cite

Section: Methodsmentioning

confidence: 99%

“…2b. The most stable conformation was calculated by CONFLEX [16][17][18] and was compared with the NOESY correlations. Because the NOEs between H-1 and H-7, between H-7 and H-8, and between H-7 and H-5 were observed, these protons must be below the ten-membered carbocycle.…”

Section: Sesquiterpenoids Isolated From Eupatorium Glehnii Isolationmentioning

confidence: 99%

Sesquiterpenoids Isolated from Eupatorium glehnii. Isolation of Guaiaglehnin A, Structure Revision of Hiyodorilactone B, and Genetic Comparison

Tori

Morishita

Hirota

et al. 2008

CHEMICAL & PHARMACEUTICAL BULLETIN

View full text Add to dashboard Cite

“…It is important to adjust the molecular position with the aid of quantum theory because wrong structure gives incorrect outputs without real state. Then we tried to optimize chemical structure of gL3002-T by introducing Conflex [6] software. The molecular chemical formula of gL3002-T is shown in Fig.1.…”

Section: Molecular Structure Optimizationmentioning

confidence: 99%

Resist Investigation Method using <i>ab initio</i> MO Calculation on basis of Approximation Molecular Model

Nagata

Niihara

Harada

et al. 2017

J. Photopol. Sci. Technol.

View full text Add to dashboard Cite

The technical issues of EUV resist are high resolution, high sensitivity, low line edge roughness (LER), and low outgas. Between these, there is a trade-off relationship, and the most significant point in these issues is the simultaneous achievement of high sensitivity and low LER. In order to efficiently develop high-performance EUV resist, it is necessary to understand the chemical reaction of EUV resist. Thus, we have studied the EUV chemical reaction using the soft X-ray absorption spectroscopy. In this method, the absorption spectra had a lot of absorption peak which could not be assigned to the chemical bonding. For analysis of these unknown peaks, the molecular orbital (MO) calculation using the first principle, socalled "ab initio", is expected to be an effective support computation method. Since the chemicalstructural-optimization is necessary for the first-principle calculation, we introduced the MO calculation software Conflex that can search the position of reactive active molecules in the conformational space, optimize resist chemical structure, and create a resist molecular model. Based on this optimized molecular model, the MO calculation software Gaussian was performed to calculate IR spectrum. By comparing the IR spectra obtained by an experiment and the calculation, some IR peaks was assigned to a chemical group, and chemical-bond transformation was suggested. From these results, it was confirmed that MO calculation had an ability for analyze the chemical reaction of resist material. Thus, MO calculation can accelerate the development of high-performance resist material, which will help a breakthrough of semiconductor devices for "the internet of things".

show abstract

“…26) The calculation program 27) was a Scigress Explorer CONFLEX 7.5 for Windows XP and 2000 (Fujitsu). A total of 5000 search steps was carried out and the conformations with energy differences of less than 25 kJ/mol from the global minimum were saved.…”

Section: )mentioning

confidence: 99%

Structural Characteristics for Superoxide Anion Radical Scavenging and Productive Activities of Green Tea Polyphenols Including Proanthocyanidin Dimers

Sato

Toyazaki

Yoshioka

et al. 2010

CHEMICAL & PHARMACEUTICAL BULLETIN

View full text Add to dashboard Cite

Corner flapping: a simple and fast algorithm for exhaustive generation of ring conformations

Cited by 443 publications

References 0 publications

Sesquiterpenoids Isolated from Eupatorium glehnii. Isolation of Guaiaglehnin A, Structure Revision of Hiyodorilactone B, and Genetic Comparison

Sesquiterpenoids Isolated from Eupatorium glehnii. Isolation of Guaiaglehnin A, Structure Revision of Hiyodorilactone B, and Genetic Comparison

Resist Investigation Method using <i>ab initio</i> MO Calculation on basis of Approximation Molecular Model

Structural Characteristics for Superoxide Anion Radical Scavenging and Productive Activities of Green Tea Polyphenols Including Proanthocyanidin Dimers

Contact Info

Product

Resources

About