Publications of Tobias Benighaus

Polyak, I.; Benighaus, T.; Boulanger, E.; Thiel, W.: Quantum mechanics/molecular mechanics dual Hamiltonian free energy perturbation. The Journal of Chemical Physics 139, pp. 064105/1 - 064105/11 (2013)

Crespo-Otero, R.; Bravo-Rodriguez, K.; Roy, S.; Benighaus, T.; Thiel, W.; Sander, W.; Sánchez-García, E.: Interactions of Aromatic Radicals with Water. ChemPhysChem 14 (4), pp. 805 - 811 (2013)

Benighaus, T.; Thiel, W.: Long-Range Electrostatic Effects in QM/MM Studies of Enzymatic Reactions: Application of the Solvated Macromolecule Boundary Potential. JOURNAL OF CHEMICAL THEORY AND COMPUTATION 7, pp. 238 - 249 (2011)

Altarsha, M.; Benighaus, T.; Kumar, D.; Thiel, W.: Coupling and uncoupling mechanisms in the methoxythreonine mutant of cytochrome P450cam: A quantum mechanical/molecular mechanical study. Journal of Biological Inorganic Chemistry 15, pp. 361 - 372 (2010)

Altarsha, M.; Benighaus, T.; Kumar, D.; Thiel, W.: How is the Reactivity of Cytochrome P450cam Affected by Thr252X Mutation? A QM/MM Study for X = Serine, Valine, Alanine, Glycine. Journal of the American Chemical Society 131, pp. 4755 - 4763 (2009)

Altarsha, M.; Wang, D.; Benighaus, T.; Kumar, D.; Thiel, W.: QM/MM Study of the Second Proton Transfer in the Catalytic Cycle of the D251N Mutant of Cytochrome P450cam. Journal of Physical Chemistry B 113, pp. 9577 - 9588 (2009)

Benighaus, T.; Thiel, W.: A General Boundary Potential for Hybrid QM/MM Simulations of Solvated Biomolecular Systems. Journal of Chemical Theory and Computation 5, pp. 3114 - 3128 (2009)

Benighaus, T.; Thiel, W.: Efficiency and Accuracy of the Generalized Solvent Boundary Potential for Hybrid QM/MM Simulations: Implementation for Semiempirical Hamiltonians. Journal of Chemical Theory and Computation 4, pp. 1600 - 1609 (2008)

Benighaus, T.: Boundary Potentials for Hybrid Quantum Mechanical/Molecular Mechanical Simulations of Solvated Biomolecules. Dissertation, 155 pp., Heinrich-Heine-Universität Düsseldorf, Düsseldorf (2011)