Literature DB >> 14746460

A quantum mechanics-based scoring function: study of zinc ion-mediated ligand binding.

Kaushik Raha1, Kenneth M Merz.   

Abstract

In this communication, we report the development of a novel quantum mechanics-based scoring function to predict free energy of ligand binding in the zinc metalloenzymes carbonic anhydrase (CA) and carboxypeptidase A (CPA). In particular, the AM1 method is used in conjunction with solvation modeling to predict the relative binding affinities of 18 CA and 5 CPA inhibitors. The effect of metal-ligand charge transfer is also discussed and shown to be different in CPA and CA, providing a further challenge to computing metalloenzyme binding affinities.

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Year:  2004        PMID： 14746460     DOI： 10.1021/ja038496i

Source DB:  PubMed          Journal:  J Am Chem Soc        ISSN： 0002-7863            Impact factor:   15.419


  31 in total

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Review 9.  Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications.

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