Tobias Benighaus

Semiempirical Double-Hybrid Density Functional with Improved Description of Long-Range Correlation

Tobias Benighaus, Robert A. DiStasio, Rohini C. Lochan et al. · The Journal of Physical Chemistry A · 2008 · 139 citations

Quantum mechanics/molecular mechanics dual Hamiltonian free energy perturbation

Iakov Polyak, Tobias Benighaus, Eliot Boulanger et al. · The Journal of Chemical Physics · 2013 · 58 citations

Quantum Dynamic, Engineering, Dh-fep Scheme +18

How is the Reactivity of Cytochrome P450cam Affected by Thr252X Mutation? A QM/MM Study for X = Serine, Valine, Alanine, Glycine

Muhannad Altarsha, Tobias Benighaus, Devesh Kumar et al. · Journal of the American Chemical Society · 2009 · 52 citations

Aldo-keto Reductase, A Qm/mm Study, Proton-coupled Electron Transfer +17

A General Boundary Potential for Hybrid QM/MM Simulations of Solvated Biomolecular Systems

Tobias Benighaus, Walter Thiel · Journal of Chemical Theory and Computation · 2009 · 52 citations

Biophysical Modeling, Engineering, Solvated Biomolecular Systems +17

Long-Range Electrostatic Effects in QM/MM Studies of Enzymatic Reactions: Application of the Solvated Macromolecule Boundary Potential

Tobias Benighaus, Walter Thiel · Journal of Chemical Theory and Computation · 2010 · 40 citations

Cellular Enzymology, Biochemistry, Natural Sciences +13