Assessment of density functional theory to calculate the phase transition pressure of ice at 0K

[[sponsorship]]原子與分子科學研究所[[note]]已出版;[SCI];有審查制度;具代表性[[note]]http://gateway.isiknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Drexel&SrcApp=hagerty_opac&KeyRecord=1463-9076&DestApp=JCR&RQ=IF_CAT_BOXPLO

De Novo Design of Foldable Proteins with Smooth Folding Funnel Automated Negative Design and Experimental Verification

AbstractDe novo sequence design of foldable proteins provides a way of investigating principles of protein architecture. We performed fully automated sequence design for a target structure having a three-helix bundle topology and synthesized the designed sequences. Our design principle is different from the conventional approach, in that instead of optimizing interactions within the target structure, we design the global shape of the protein folding funnel. This includes automated implementation of negative design by explicitly requiring higher free energy of the denatured state. The designed sequences do not have significant similarity to those of any natural proteins. The NMR and CD spectroscopic data indicated that one designed sequence has a well-defined three-dimensional structure as well as α-helical content consistent with the target