The QM/MM approach for wavefunctions, energies and response functions within self-consistent field and coupled cluster theories

By Kongsted Jacob   Osted Anders   Mikkelsen Kurt V.   Christiansen Ove  

Molecular Physics, Vol. 100, Iss. 11, 2002-06 ,pp. : 1813-1828

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Insights into enzyme catalysis from QM/MM modelling: transition state stabilization in chorismate mutase

By Ranaghan Kara E.   Ridder Lars   Szefczyk Borys   Sokalski W. Andrzej   Hermann Johannes C.   Mulholland Adrian J.  

Molecular Physics, Vol. 101, Iss. 17, 2003-09 ,pp. : 2695-2714

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Quantum mechanical/molecular mechanical (QM/MM) docking: an evaluation for known test systems

By Beierlein Frank   Lanig Harald   Schürer Gudrun   horn Anselm H. C.   Clark Timothy  

Molecular Physics, Vol. 101, Iss. 15, 2003-08 ,pp. : 2469-2480

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Ab initio, tight-binding and QM/MM calculations of the rhodopsin chromophore in its binding pocket

By Sugihara M.   Buss V.   Entel P.   Hafner J.   Bondar A.N.   Elstner M.   Frauenheim T.  

Phase Transitions: A Multinational Journal, Vol. 77, Iss. 1-2, 2004-01 ,pp. : 31-45

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QM/MM investigation of the hydrogen-bonding interactions in putative K and early-M intermediates of the bacteriorhodopsin photocycle

By Bondar A. N.   Smith J. C.   Fischer S. K.  

Phase Transitions: A Multinational Journal, Vol. 78, Iss. 9-11, 2005-09 ,pp. : 671-675

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