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
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
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
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
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
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
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