A Fragment Based Step-by-Step Strategy for Determining the Most Stable Conformers of Biomolecules
2014 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 610, 303-309 p.Article in journal (Refereed) Published
For biomolecules of increased size and flexibility, more efficient and reliable strategiesare always needed to determine their stable low-energy conformers. Here, we propose a fragment basedstep-by-step strategy to search for the full conformational space of biomolecules. In this strategy, themolecule is divided into several fragments and each of them is systematically optimized in a step-bystepfashion. It can significantly reduce the computational cost without losing any accuracy asdemonstrated by the conformer search of several representative di-/tri-/tetra- peptides. Such an approachwill be very useful for finding the stable conformers of large biomolecules.
Place, publisher, year, edition, pages
2014. Vol. 610, 303-309 p.
Fragment Based Step-by-Step Strategy
IdentifiersURN: urn:nbn:se:kth:diva-145198DOI: 10.1016/j.cplett.2014.07.054ISI: 000342527500056ScopusID: 2-s2.0-84905725347OAI: oai:DiVA.org:kth-145198DiVA: diva2:717159
Updated from submitted to published.