Search results for " ab initio methods"

showing 2 items of 2 documents

DNA minor groove binders: an overview on molecular modeling and QSAR approaches

2007

Molecular recognition of DNA by small molecules and proteins is a fundamental problem in structural biology and drug design. Understanding of recognition in both sequence-selective and sequence neutral ways at the level of successful prediction of binding modes and site selectivity will be instrumental for improvements in the design and synthesis of new molecules as potent and selective gene-regulatory drugs. Minor groove is the target of a large number of non-covalent binding agents. DNA binding with specific sequences, mostly AT, takes place by means of a combination of directed hydrogen bonding to base pair edges, van der Waals interactions with the minor groove walls and generalized ele…

Models MolecularPharmacologyDNA minor groove binders (mGBs) in silico techniques molecular modeling ab initio methods docking molecular dynamics simulations (MDS) QSAR QSPR.Molecular modelBase pairStereochemistryChemistryIn silicoOrganic ChemistryQuantitative Structure-Activity RelationshipDNAComputational biologyBiochemistrySmall moleculechemistry.chemical_compoundMolecular recognitionPharmaceutical PreparationsStructural biologyDocking (molecular)Drug DesignDrug DiscoveryNucleic Acid ConformationMolecular MedicineDNA
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Precise branching ratios to unbound 12C states from 12N and 12B β-decays

2009

6 pages, 2 tables, 4 figures.--PACS nrs.: 21.45.-v; 23.40.-s; 27.20.+n; 21.60.De.--Printed version published Aug 3, 2009

branching ratiosPhysicsNuclear and High Energy PhysicsChiral perturbation theory[PACS] β decayBranching fractionNuclear shell model[PACS] Ab initio methods[PACS] β decay; double β decay; electron and muon captureAlpha particleFew-body systems[PACS] Few-body systemselectron and muon capturedouble β decay6 ≤ A ≤ 19 [[PACS] Properties of specific nuclei listed by mass ranges]Double beta decayExcited stateAtomic physics[PACS] Properties of specific nuclei listed by mass ranges: 6 ≤ A ≤ 19Nucleonbeta-decayC12
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