Sökning: "Theoretical chemistry structure quantum chemistry Teoretisk kemi kvantkemi protein ComQum-X Hess2FF QM MM hetero-compound metal oxidation state protonation force field quantum refinement refinement"

Hittade 1 avhandling innehållade orden Theoretical chemistry structure quantum chemistry Teoretisk kemi kvantkemi protein ComQum-X Hess2FF QM MM hetero-compound metal oxidation state protonation force field quantum refinement refinement.

1. 1. Quantum Chemical Interpretation of Protein Crystal Structure

   Författare :Kristina Nilsson; Beräkningskemi; []
   Nyckelord :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;

   Sammanfattning : 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. LÄS MER