Recent applications of QM/MM calculations in drug discovery and hydrogen tunneling.

Ian H. Hillier; Neil A. Burton; M. Paul Gleeson; Gary Tresadern; Louise Karwowski

Recent applications of QM/MM calculations in drug discovery and hydrogen tunneling.

Ian H. Hillier, Neil A. Burton, M. Paul Gleeson, Gary Tresadern, Louise Karwowski

Research output: Chapter in Book/Conference proceeding › Conference contribution

Abstract

The use of QM/MM calcns. to understand the potency of a range of inhibitors of adenosine deaminase and human neutrophil elastase will be described. In these cases the activity is found to depend upon the relative stability of a reaction intermediate,rather than upon the inhibitor binding energy.The importance of tunnelling in proton transfer reactions catalyzed by enzymes will be illustrated by describing recent work on methylamine dehydrogenase and malic enzyme. [on SciFinder (R)]

Original language	English
Title of host publication	Abstracts of Papers, 228th ACS National Meeting, Philadelphia, PA, United States, August 22-26, 2004
Publication status	Published - 2004

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title = "Recent applications of QM/MM calculations in drug discovery and hydrogen tunneling.",

abstract = "The use of QM/MM calcns. to understand the potency of a range of inhibitors of adenosine deaminase and human neutrophil elastase will be described. In these cases the activity is found to depend upon the relative stability of a reaction intermediate,rather than upon the inhibitor binding energy.The importance of tunnelling in proton transfer reactions catalyzed by enzymes will be illustrated by describing recent work on methylamine dehydrogenase and malic enzyme. [on SciFinder (R)]",

author = "Hillier, {Ian H.} and Burton, {Neil A.} and Gleeson, {M. Paul} and Gary Tresadern and Louise Karwowski",

year = "2004",

language = "English",

booktitle = "Abstracts of Papers, 228th ACS National Meeting, Philadelphia, PA, United States, August 22-26, 2004",

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TY - GEN

T1 - Recent applications of QM/MM calculations in drug discovery and hydrogen tunneling.

AU - Hillier, Ian H.

AU - Burton, Neil A.

AU - Gleeson, M. Paul

AU - Tresadern, Gary

AU - Karwowski, Louise

PY - 2004

Y1 - 2004

N2 - The use of QM/MM calcns. to understand the potency of a range of inhibitors of adenosine deaminase and human neutrophil elastase will be described. In these cases the activity is found to depend upon the relative stability of a reaction intermediate,rather than upon the inhibitor binding energy.The importance of tunnelling in proton transfer reactions catalyzed by enzymes will be illustrated by describing recent work on methylamine dehydrogenase and malic enzyme. [on SciFinder (R)]

AB - The use of QM/MM calcns. to understand the potency of a range of inhibitors of adenosine deaminase and human neutrophil elastase will be described. In these cases the activity is found to depend upon the relative stability of a reaction intermediate,rather than upon the inhibitor binding energy.The importance of tunnelling in proton transfer reactions catalyzed by enzymes will be illustrated by describing recent work on methylamine dehydrogenase and malic enzyme. [on SciFinder (R)]

M3 - Conference contribution

BT - Abstracts of Papers, 228th ACS National Meeting, Philadelphia, PA, United States, August 22-26, 2004

ER -

Recent applications of QM/MM calculations in drug discovery and hydrogen tunneling.

Abstract

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