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9 gevonden resultaten

nr	titel	auteur	tijdschrift	jaar	jaarg.	afl.	pagina('s)	type
1	A charge-scaling method to treat solvent in QM/MM simulations	Dinner, Aaron R.		2003	109	3	p. 118-124	artikel
2	Exploring the quantum mechanical/molecular mechanical replica path method: a pathway optimization of the chorismate to prephenate Claisen rearrangement catalyzed by chorismate mutase	Lee Woodcock, H.		2003	109	3	p. 140-148	artikel
3	Investigation of the S0S1 excitation in bacteriorhodopsin with the ONIOM(MO:MM) hybrid method	Vreven, T.		2003	109	3	p. 125-132	artikel
4	NMR chemical shifts in the low–pH form of a-chymotrypsin. A QM/MM and ONIOM–NMR study	Molina, Pablo A.		2003	109	3	p. 100-107	artikel
5	Parameterization of semiempirical methods to treat nucleophilic attacks to biological phosphates: AM1/d parameters for phosphorus	Lopez, Xabier		2003	109	3	p. 149-159	artikel
6	Preface to proceedings of the symposium on methods and applications of combined quantum mechanical and molecularmechanical potentials (2001)	Gao, J.		2003	109	3	p. 99	artikel
7	Quantum mechanics and mixed quantum mechanics/molecular mechanics simulations of model nerve agents with acetylcholinesterase	Hurley, M.M.		2003	109	3	p. 160-168	artikel
8	Recent advances in quantum mechanical/molecular mechanical calculations of enzyme catalysis: hydrogen tunnelling in liver alcohol dehydrogenase and inhibition of elastase by α-ketoheterocycles	Tresadern, Gary		2003	109	3	p. 108-117	artikel
9	Semiempirical QM/MM potential with simple valence bond (SVB) for enzyme reactions. Application to the nucleophilic addition reaction in haloalkane dehalogenase	Devi-Kesavan, L.S.		2003	109	3	p. 133-139	artikel

9 gevonden resultaten

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