AMYR is computer software for calculation of molecular associations using Fraga’s pairwise atom–atom potential. The interaction energy is evaluated by use of a 1/R expansion. A pairwise dispersion energy term is included in the potential and corrected by use of a damping function. The software performs energy minimization by use of variable metric methods. The new version enables stationary point analysis of the intermolecular potential by means of the Hessian eigenvalues. The AMYR model has been used for the first time for calculation of the interactions of benzodiazepine molecules, specifically benzodiazepine, 3-chlorobenzodiazepine, and 3-methylbenzodiazepine, with water molecules. Intermolecular interaction energies have been obtained and the stable conformation was determined in each case. Changes of conformation were considered for the C–N–C angle α when the solute molecules were surrounded by n water molecules (1 ≤ n ≤ 6).
Research on Chemical Intermediates – Springer Journals
Published: Jan 31, 2013
It’s your single place to instantly
discover and read the research
that matters to you.
Enjoy affordable access to
over 18 million articles from more than
15,000 peer-reviewed journals.
All for just $49/month
Query the DeepDyve database, plus search all of PubMed and Google Scholar seamlessly
Save any article or search result from DeepDyve, PubMed, and Google Scholar... all in one place.
Get unlimited, online access to over 18 million full-text articles from more than 15,000 scientific journals.
Read from thousands of the leading scholarly journals from SpringerNature, Elsevier, Wiley-Blackwell, Oxford University Press and more.
All the latest content is available, no embargo periods.
“Hi guys, I cannot tell you how much I love this resource. Incredible. I really believe you've hit the nail on the head with this site in regards to solving the research-purchase issue.”Daniel C.
“Whoa! It’s like Spotify but for academic articles.”@Phil_Robichaud
“I must say, @deepdyve is a fabulous solution to the independent researcher's problem of #access to #information.”@deepthiw
“My last article couldn't be possible without the platform @deepdyve that makes journal papers cheaper.”@JoseServera