How Theoretical Evaluations Can Generate Guidelines for Designing/Engineering Metalloproteins with Desired Metal Affinity and Selectivity

Almost half of all known proteins contain metal co-factors. Crucial for the flawless performance of a metalloprotein is the selection with high fidelity of the cognate metal cation from the surrounding biological fluids. Therefore, elucidating the factors controlling the metal binding and selectivity in metalloproteins is of particular significance. The knowledge thus acquired not only contributes to better understanding of the intimate mechanism of these events but, also, significantly enriches the researcher’s toolbox that could be used in designing/engineering novel metalloprotein structures with pre-programmed properties. A powerful tool in aid of deciphering the physical principles behind the processes of metal recognition and selectivity is theoretical modeling of metal-containing biological structures. This review summarizes recent findings in the field with an emphasis on elucidating the major factors governing these processes. The results from theoretical evaluations are discussed. It is the hope that the physical principles evaluated can serve as guidelines in designing/engineering of novel metalloproteins of interest to both science and industry

Quantum-chemistry based calibration of the alkali metal cation series (Li+– Cs+) for large-scale polarizable molecular mechanics/dynamics simulations

[[sponsorship]]生物醫學科學研究所[[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=0192-8651&DestApp=JCR&RQ=IF_CAT_BOXPLO

Competition among Ca2+, Mg2+, and Na+ for model ion channel selectivity filters: determinants of ion selectivity

[[sponsorship]]生物醫學科學研究所[[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=1520-6106&DestApp=JCR&RQ=IF_CAT_BOXPLOT[[note]]http://gateway.isiknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=RID&SrcApp=RID&DestLinkType=FullRecord&DestApp=ALL_WOS&KeyUT=00030833940003

Inclusion Complexes between β-Cyclodextrin and Gaseous Substances—N₂O, CO₂, HCN, NO₂, SO₂, CH₄ and CH₃CH₂CH₃: Role of the Host’s Cavity Hydration

The thermodynamic aspects of the process of inclusion complex formation between β-cyclodextrin (acting as a host) and gaseous substances (guests; N2O, CO2, NO2, SO2, HCN, CH4, CH3CH2CH3) are studied by employing well-calibrated and tested density functional theory (DFT) calculations. This study sheds new light on the intimate mechanism of the β-cyclodextrin/gas complex formation and answers several intriguing questions: how the polarity and size of the guest molecule influence the complexation thermodynamics; which process of encapsulation by the host macrocycle is more advantageous—insertion to the central cavity without hydration water displacement or guest binding accompanied by a displacement of water molecule(s); what the major factors governing the formation of the complex between β-cyclodextrin and gaseous substances are. The special role that the cluster of water molecules inside the host’s internal cavity plays in the encapsulation process is emphasized