Much of the last week I spent at Sani­bel Sym­po­sium. The Sani­bel Sym­po­sium is an inter­na­tional sci­en­tific con­fer­ence in quan­tum chem­istry, solid-state physics, and quan­tum biol­ogy. It has been orga­nized by the Quan­tum The­ory Project at the Uni­ver­sity of Florida in Gainesville, Florida, every win­ter since 1960. It was founded by Per-Olov Löwdin who was involved in its orga­ni­za­tion every year from 1960 to his death in 2000. The Sym­po­sium is noted for its long his­tory and for the breadth of both the par­tic­i­pants and the pre­sen­ta­tions and con­sid­ered as “highly respected reg­u­lar con­fer­ence” in a field.

This year was my first Sani­bel meet­ing. I am really excited, that my work on clas­si­cal mol­e­c­u­lar dynam­ics sim­u­la­tion of bac­te­r­ial nitrore­duc­tase enzyme has been awarded by IBM–Löwdin memo­r­ial fel­low­ship.

The pic­ture above rep­re­sents front view of nitrore­duc­tase with vec­tor pro­jec­tions of PCA com­po­nent #1. Back­bone col­or­ing cor­re­sponds to empir­i­cal defor­ma­tion energy per residue. Over­all, our sim­u­la­tion of the inhib­ited enzyme shows increased flex­i­bil­ity of H6 helix (sym­met­ric wings with largest vec­tor pro­jec­tions on pic­ture). These motions may rep­re­sent a mech­a­nism for accom­mo­dat­ing var­ied substrates.

4th March, 2009 Comments Off