✦ LIBER ✦

Use of the hydrogen bond potential function in a comparative molecular field analysis (CoMFA) on a set of benzodiazepines

✍ Scribed by Ki Hwan Kim; Giovanni Greco; Ettore Novellino; Carlo Silipo; Antonio Vittoria

Publisher: Springer Netherlands
Year: 1993
Tongue: English
Weight: 892 KB
Volume: 7
Category: Article
ISSN: 0920-654X
DOI: 10.1007/bf00125502

No coin nor oath required. For personal study only.

✦ Synopsis

The results of the GRID-Comparative Molecular Field Analysis (CoMFA) were compared with those of the SYBYL-CoMFA in a study of benzodiazepines. The results demonstrate that the hydrogen bonding function using the GRID H20 probe in a CoMFA can successfully describe the hydrophobic effects of substituents without any bias or preconcept of their effects in the development,

📜 SIMILAR VOLUMES

A comparison of the behavior of function

A comparison of the behavior of functional/basis set combinations for hydrogen-bonding in the water dimer with emphasis on basis set superposition error

✍ Joshua A. Plumley; J. J. Dannenberg 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 107 KB 👁 1 views

## Abstract We evaluate the performance of ten functionals (B3LYP, M05, M05‐2X, M06, M06‐2X, B2PLYP, B2PLYPD, X3LYP, B97D, and MPWB1K) in combination with 16 basis sets ranging in complexity from 6‐31G(d) to aug‐cc‐pV5Z for the calculation of the H‐bonded water dimer with the goal of defining which

Study on the vaporisation of sulphur-con

Study on the vaporisation of sulphur-containing amino acids in a hydrogen flame by use of molecular emission cavity analysis and liquid chromatography

✍ Koichi Nakajima; Kyuji Ohta; Takeo Takada 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 466 KB

Peak splitting of the S, emission response from sulphur-containing amino acids in molecular emission cavity analysis is investigated. The primary reaction of the compounds in a hydrogen flame is found to be desulphurization by the determination of non-volatile products remaining in a cavity, using l