Abstract

Two new computational methods dedicated to neutron crystallography, called n-FreeLunch and DNDM-NDM, have been developed and successfully tested. The aim in developing these methods is to determine hydrogen and deuterium positions in macromolecular structures by using information from neutron density maps. Of particular interest is resolving cases in which the geometrically predicted hydrogen or deuterium positions are ambiguous. The methods are an evolution of approaches that are already applied in X-ray crystallography: extrapolation beyond the observed resolution (known as the FreeLunch procedure) and a difference electron-density modification (DEDM) technique combined with the electron-density modification (EDM) tool (known as DEDM-EDM). It is shown that the two methods are complementary to each other and are effective in finding the positions of H and D atoms in neutron density maps.

Autore Pugliese

• Mazzone Annamaria , Carrozzini Benedetta , Siliqi Dritan , Cascarano Giovanni Luca , Caliandro Rocco

Tutti gli autori

• D. Siliqi; R. Caliandro; B. Carrozzini; G.L. Cascarano; A. Mazzone

Titolo volume/Rivista

Acta crystallographica. Section D, Biological crystallography.

Anno di pubblicazione

2010

ISSN

0907-4449

ISBN

Non Disponibile

Numero di citazioni Wos

Nessuna citazione

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Numero di citazioni Scopus

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Settori ERC

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Codici ASJC

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