PubMed Health⌕ Search

PubMed · 2282361

PEANUT: computer graphics program to represent atomic displacement parameters.

Abstract

PEANUT is an easy to use computer graphics program for the visualization and real-time manipulation of the atomic displacement parameters of small molecules. A flexible, dynamic data structure allows the user to compute complicated, nonspherical atomic surfaces and to handle the point group symmetry of the molecules automatically. Pictures with hidden-line removal may be plotted in publication quality on appropriate output devices.

Explore related subjects

Keep this discovery

Explore connections, maps & timelines

BibTeXRIS

W Hummel, J Hauser, H B Bürgi. 1990. PEANUT: computer graphics program to represent atomic displacement parameters.. https://doi.org/10.1016/0263-7855(90)80006-2

Cite the original work for its findings. Save a collection to share your selection of sources.

KEEP EXPLORING

Related citations

Design, synthesis, and evaluation of a potent, cell-permeable, conformationally constrained second mitochondria derived activator of caspase (Smac) mimetic.

A potent, cell-permeable, conformationally constrained second mitochondria derived activator of caspase mimetic (SM-131, 2) has been designed, synthesized, and evaluated. Compound 2 binds to X-linked inhibitors of apoptosis proteins (XIAP) with a Ki of 61 nM in a competitive binding assay and directly antagonizes the XIAP inhibition of caspase-9 activity in a cell-free functional assay. Compound 2 achieves an IC50 of 100 nM in inhibition of cell growth and effectively induces cell death in the MDA-MB-231 human breast cancer cell line.

Azepines↗

In silico-guided target identification of a scaffold-focused library: 1,3,5-triazepan-2,6-diones as novel phospholipase A2 inhibitors.

A collection of 2150 druggable active sites from the Protein Data Bank was screened by high-throughput docking to identify putative targets for five representative molecules of a combinatorial library sharing a 1,3,5-triazepan-2,6-dione scaffold. Five targets were prioritized for experimental evaluation by computing enrichment in individual protein entries among the top 2% scoring targets. Out of the five proposed proteins, secreted phospholipase A2 (sPLA2) was shown to be a true target for a panel of 1,3,5-triazepan-2,6-diones which exhibited micromolar affinities toward two human sPLA2 members.

Azepines↗