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Results: 1-11 |
Results: 11
New energy terms for reduced protein models implemented in an off-lattice force field
Authors: Hassinen, T Perakyla, M
Citation: T. Hassinen et M. Perakyla, New energy terms for reduced protein models implemented in an off-lattice force field, J COMPUT CH, 22(12), 2001, pp. 1229-1242
Elucidating the nature of enzyme catalysis utilizing a new twist on an oldmethodology: Quantum mechanical - Free energy calculations on chemical reactions in enzymes and in aqueous solution
Authors: Kollman, PA Kuhn, B Donini, O Perakyla, M Stanton, R Bakowies, D
Citation: Pa. Kollman et al., Elucidating the nature of enzyme catalysis utilizing a new twist on an oldmethodology: Quantum mechanical - Free energy calculations on chemical reactions in enzymes and in aqueous solution, ACC CHEM RE, 34(1), 2001, pp. 72-79
Conformational flexibility and role of aromatic-aromatic interactions in the crystal packing of the coordination compounds of some novel quadridentate Schiff bases
Authors: Pulkkinen, JT Laatikainen, R Ahlgren, MJ Perakyla, M Vepsalainen, JJ
Citation: Jt. Pulkkinen et al., Conformational flexibility and role of aromatic-aromatic interactions in the crystal packing of the coordination compounds of some novel quadridentate Schiff bases, J CHEM S P2, 4, 2000, pp. 777-784
Inversion of the roles of the nucleophile and acid/base catalysts in the covalent binding of epoxyalkyl xyloside inhibitor to the catalytic glutamates of endo-1,4-beta-xylanase (XYNII): a molecular dynamics study
Authors: Laitinen, T Rouvinen, J Perakyla, M
Citation: T. Laitinen et al., Inversion of the roles of the nucleophile and acid/base catalysts in the covalent binding of epoxyalkyl xyloside inhibitor to the catalytic glutamates of endo-1,4-beta-xylanase (XYNII): a molecular dynamics study, PROTEIN ENG, 13(4), 2000, pp. 247-252
A proton relay process as the mechanism of activation of the histamine H-3-receptor determined by H-1 NMR and ab initio quantum mechanical calculations
Authors: Kovalainen, JT Christiaans, JAM Ropponen, R Poso, A Perakyla, M Vepsalainen, J Laatikainen, R Gynther, J
Citation: Jt. Kovalainen et al., A proton relay process as the mechanism of activation of the histamine H-3-receptor determined by H-1 NMR and ab initio quantum mechanical calculations, J AM CHEM S, 122(29), 2000, pp. 6989-6996
Why does trypsin cleave BPTI so slowly?
Authors: Perakyla, M Kollman, PA
Citation: M. Perakyla et Pa. Kollman, Why does trypsin cleave BPTI so slowly?, J AM CHEM S, 122(14), 2000, pp. 3436-3444
Ab initio quantum mechanical calculations of pK(a)s of isolated molecules and molecules undergoing chemical reactions: pK(a) of acetic acid during alpha-proton abstraction
Authors: Perakyla, M
Citation: M. Perakyla, Ab initio quantum mechanical calculations of pK(a)s of isolated molecules and molecules undergoing chemical reactions: pK(a) of acetic acid during alpha-proton abstraction, PCCP PHYS C, 1(24), 1999, pp. 5643-5647
Ab initio quantum mechanical and molecular dynamical study of intra- and intermolecular anhydride formation
Authors: Perakyla, M Kollman, PA
Citation: M. Perakyla et Pa. Kollman, Ab initio quantum mechanical and molecular dynamical study of intra- and intermolecular anhydride formation, J PHYS CH A, 103(40), 1999, pp. 8067-8074
NMR spectroscopy in environmental chemistry: H-1 and C-13 NMR chemical shift assignments of chlorinated dibenzothiophenes based on two-dimensional NMR techniques and ab initio MO and DFT/GIAO calculations
Authors: Kolehmainen, E Koivisto, J Nikiforov, V Perakyla, M Tuppurainen, K Laihia, K Kauppinen, R Miltsov, SA Karavan, VS
Citation: E. Kolehmainen et al., NMR spectroscopy in environmental chemistry: H-1 and C-13 NMR chemical shift assignments of chlorinated dibenzothiophenes based on two-dimensional NMR techniques and ab initio MO and DFT/GIAO calculations, MAGN RES CH, 37(10), 1999, pp. 743-747
Folding of alpha(r)beta and epsilon beta reverse turns; A nanosecond molecular dynamics simulation of the hexapeptide MSALNT and the octapeptide NMSALNTL in water
Authors: Santa, H Perakyla, M Laatikainen, R
Citation: H. Santa et al., Folding of alpha(r)beta and epsilon beta reverse turns; A nanosecond molecular dynamics simulation of the hexapeptide MSALNT and the octapeptide NMSALNTL in water, J BIO STRUC, 16(5), 1999, pp. 1033-1041
A model study of the enzyme-catalyzed cytosine methylation using ab initioquantum mechanical and density functional theory calculations: pK(a) of the cytosine N3 in the intermediates and transition states of the reaction
Authors: Perakyla, M
Citation: M. Perakyla, A model study of the enzyme-catalyzed cytosine methylation using ab initioquantum mechanical and density functional theory calculations: pK(a) of the cytosine N3 in the intermediates and transition states of the reaction, J AM CHEM S, 120(49), 1998, pp. 12895-12902
Risultati: 1-11 |