Search for dissertations about: "Theoretical chemistry structure quantum chemistry Teoretisk kemi kvantkemi protein ComQum-X Hess2FF"

Found 1 swedish dissertation containing the words Theoretical chemistry structure quantum chemistry Teoretisk kemi kvantkemi protein ComQum-X Hess2FF.

2. 1. Quantum Chemical Interpretation of Protein Crystal Structure

   Author : Kristina Nilsson; Beräkningskemi; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; structure; Theoretical chemistry; quantum chemistry; Teoretisk kemi; kvantkemi; protein; ComQum-X; Hess2FF; QM MM; hetero-compound; metal; oxidation state; protonation; force field; quantum refinement; refinement;

   Abstract : An initial model in the crystallographic structure determination process, usually contains many errors. To produce an accurate model, one must carry out several cycles of crystallographic refinement. READ MORE