Molecular dynamics simulation studies on crambin, BPTI （298 K, in vacuo） have been performed by ABEEM/MM method. Some structural properties were discussed. The results show fair consistency with those from X-ray exp...Molecular dynamics simulation studies on crambin, BPTI （298 K, in vacuo） have been performed by ABEEM/MM method. Some structural properties were discussed. The results show fair consistency with those from X-ray experiment. Moreover, ABEEM/MM model can properly describe the interactions of hydrogen bond of protein systems.展开更多
ABEEM/MM model has been applied to compute the various properties characterizing water clusters(H2O) n(n = 7-10) ,such as optimized geometries,the hydrogen bonds number,cluster interaction en-ergies,stabilities,ABEEM ...ABEEM/MM model has been applied to compute the various properties characterizing water clusters(H2O) n(n = 7-10) ,such as optimized geometries,the hydrogen bonds number,cluster interaction en-ergies,stabilities,ABEEM charge distributions,dipole moments,structural parameters,and so on,and to describe the transition reflected by the hexamer region from two-dimensional(from dimer to pen-tamer) to three-dimensional structures(for clusters larger than the hexamer) .展开更多
文摘Molecular dynamics simulation studies on crambin, BPTI （298 K, in vacuo） have been performed by ABEEM/MM method. Some structural properties were discussed. The results show fair consistency with those from X-ray experiment. Moreover, ABEEM/MM model can properly describe the interactions of hydrogen bond of protein systems.
基金Supported by the National Natural Science Foundation of China (Grant No. 20373021)
文摘ABEEM/MM model has been applied to compute the various properties characterizing water clusters(H2O) n(n = 7-10) ,such as optimized geometries,the hydrogen bonds number,cluster interaction en-ergies,stabilities,ABEEM charge distributions,dipole moments,structural parameters,and so on,and to describe the transition reflected by the hexamer region from two-dimensional(from dimer to pen-tamer) to three-dimensional structures(for clusters larger than the hexamer) .
