The fields of theoretical and computational chemistry have come a long way since their
inception in the mid-20th century. Fifty years ago, only rudimentary approximations for very …

Computational methodologies are playing increasingly important roles in elucidating and
presenting the complete and detailed mechanisms of enzymatic reactions because of their …

This paper focuses on the inhibition of ribonucleotide reductase (RNR) by gemcitabine, 2′,
2′‐difluoro‐2′‐deoxycytidine (dFdC), a deoxycytidine analogue that is a very active drug …

Gemcitabine (dFdC, 2', 2'-difluorodeoxycytidine) is a deoxycytidine nucleoside analogue of
deoxycytidine in which two fluorine atoms have been inserted into the deoxyribose ring. Like …

Zinc is the second most abundant transition element in biology and the only metal known to
be represented in enzymes from each one of the six classes established by the International …

Metal-dependent formate dehydrogenases (Fdh) from prokaryotic organisms are members
of the dimethyl sulfoxide reductase family of mononuclear molybdenum-containing and …

Enzymes are a longstanding source of inspiration for synthetic reaction development.
However, enzymatic reactivity and selectivity are frequently untenable in a synthetic context …

The catalytic mechanism of carboxylesterases (CEs, EC 3.1. 1.1) is explored by
computational means. CEs hydrolyze ester, amide, and carbamate bonds found in …

Ribonucleotide Reductase (RNR) plays a critical role in DNA synthesis, and is a well-
recognized target for cancer chemotherapeutic and antiviral agents. RNR inhibition …

In this paper, we have studied the catalytic mechanism of l-asparaginase II computationally.
The reaction mechanism was investigated using the ONIOM methodology. For the geometry …