Addressing open questions about phosphate hydrolysis pathways by careful free energy mapping.

ABSTRACT: The nature and mechanism of phosphate hydrolysis reactions are of great interest in view of the crucial role of these reactions in key biological processes. Although it is becoming clearer that the ultimate way of resolving mechanistic controversies must involve reliable theoretical studies, it is not widely realized that such studies cannot be performed at present by using most existing automated ways and that only careful systematic studies can lead to meaningful conclusions. The present work clarifies the above point by considering the hydrolysis of phosphate monoesters. The clarification starts by defining the actual issues that should be addressed in careful studies and by highlighting the problems with studies that ignore the need for unique mechanistic definitions (e.g., works that

SUBMITTER: Prasad BR 

PROVIDER: S-EPMC3542406 | biostudies-literature | 2013 Jan

REPOSITORIES: biostudies-literature