Confab - Systematic generation of diverse low-energy conformers

<p>Abstract</p> <p>Background</p> <p>Many computational chemistry analyses require the generation of conformers, either on-the-fly, or in advance. We present Confab, an open source command-line application for the systematic generation of low-energy conformers according to a diversity criterion.</p> <p>Results</p> <p>Confab generates conformations using the 'torsion driving approach' which involves iterating systematically through a set of allowed torsion angles for each rotatable bond. Energy is assessed using the MMFF94 forcefield. Diversity is measured using the heavy-atom root-mean-square deviation (RMSD) relative to conformers already stored. We investigated the recovery of crystal structures for a dataset of 1000 ligands from the Protein Data Bank with fewer than 1 million conformations. Confab can recover 97% of the molecules to within 1.5 Å at a diversity level of 1.5 Å and an energy cutoff of 50 kcal/mol.</p> <p>Conclusions</p> <p>Confab is available from <url>http://confab.googlecode.com</url>.</p

Circumferential and fusiform intracranial aneurysms: reconstructive endovascular treatment with self-expandable stents.

INTRODUCTION: We report our experience with endovascular treatment (EVT) of circumferential and fusiform intracranial aneurysms by a reconstructive approach with self-expandable stents. METHODS: A retrospective review of our prospectively maintained database identified all circumferential and fusiform aneurysms treated by a reconstructive endovascular approach over a 3-year period. Clinical charts, procedural data, and angiographic results were reviewed. RESULTS: From April 2004 to May 2007, 13 patients were identified, of whom 12 were asymptomatic and 1 presented with a subarachnoid hemorrhage. Two patients with an aneurysm <or=2 mm were treated by stent-within-stent placement without coiling (group 1). In 11 patients with a larger aneurysm, stenting with subsequent coiling was performed (group 2). In this latter approach, a balloon was temporarily inflated within the stent to ensure safe coil delivery. All patients showed an excellent clinical outcome. Asymptomatic procedural complications occurred in three patients, two with cervical internal carotid artery dissection and one with retroperitoneal hematoma. In patients of group 1, the aneurysm had completely disappeared at 6 months. In patients of group 2, aneurysm occlusion was complete in three and incomplete in eight. Follow-up angiography in 12 patients showed four with further thrombosis, six with stable results, and two with minor recanalization. CONCLUSION: Circumferential and fusiform intracranial aneurysms may be treated by a reconstructive endovascular approach with self-expandable stents. In small aneurysms, a stent-within-stent technique is effective, whereas stenting and subsequent coiling is indicated in larger aneurysms. This therapeutic protocol is associated with good clinical and anatomical results.Journal Articleinfo:eu-repo/semantics/publishe