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Results: 1-8 |
Results: 8
Molecular dynamics study of oxygenation reactions catalysed by the enzyme p-hydroxybenzoate hydroxylase
Authors: Billeter, SR Hanser, CFW Mordasini, TZ Scholten, M Thiel, W van Gunsteren, WF
Citation: Sr. Billeter et al., Molecular dynamics study of oxygenation reactions catalysed by the enzyme p-hydroxybenzoate hydroxylase, PHYS CHEM P, 3(5), 2001, pp. 688-695
Hybrid approach for the dynamical simulation of proton and hydride transfer in solution and proteins
Authors: Hammes-Schiffer, S Billeter, SR
Citation: S. Hammes-schiffer et Sr. Billeter, Hybrid approach for the dynamical simulation of proton and hydride transfer in solution and proteins, INT R PH CH, 20(4), 2001, pp. 591-616
Hybrid approach for including electronic and nuclear quantum effects in molecular dynamics simulations of hydrogen transfer reactions in enzymes
Authors: Billeter, SR Webb, SP Iordanov, T Agarwal, PK Hammes-Schiffer, S
Citation: Sr. Billeter et al., Hybrid approach for including electronic and nuclear quantum effects in molecular dynamics simulations of hydrogen transfer reactions in enzymes, J CHEM PHYS, 114(15), 2001, pp. 6925-6936
Partial multidimensional grid generation method for efficient calculation of nuclear wavefunctions
Authors: Iordanov, T Billeter, SR Webb, SP Hammes-Schiffer, S
Citation: T. Iordanov et al., Partial multidimensional grid generation method for efficient calculation of nuclear wavefunctions, CHEM P LETT, 338(4-6), 2001, pp. 389-397
Hydride transfer in liver alcohol dehydrogenase: Quantum dynamics, kineticisotope effects, and role of enzyme motion
Authors: Billeter, SR Webb, SP Agarwal, PK Iordanov, T Hammes-Schiffer, S
Citation: Sr. Billeter et al., Hydride transfer in liver alcohol dehydrogenase: Quantum dynamics, kineticisotope effects, and role of enzyme motion, J AM CHEM S, 123(45), 2001, pp. 11262-11272
Linear scaling geometry optimisation and transition state search in hybriddelocalised internal coordinates
Authors: Billeter, SR Turner, AJ Thiel, W
Citation: Sr. Billeter et al., Linear scaling geometry optimisation and transition state search in hybriddelocalised internal coordinates, PHYS CHEM P, 2(10), 2000, pp. 2177-2186
Computer simulation of proton transfers of small acids in water
Authors: Billeter, SR van Gunsteren, WF
Citation: Sr. Billeter et Wf. Van Gunsteren, Computer simulation of proton transfers of small acids in water, J PHYS CH A, 104(15), 2000, pp. 3276-3286
The GROMOS biomolecular simulation program package
Authors: Scott, WRP Hunenberger, PH Tironi, IG Mark, AE Billeter, SR Fennen, J Torda, AE Huber, T Kruger, P van Gunsteren, WF
Citation: Wrp. Scott et al., The GROMOS biomolecular simulation program package, J PHYS CH A, 103(19), 1999, pp. 3596-3607
Risultati: 1-8 |