The Reaction Mechanism of Cytochrome P450 NO Reductase: A Detailed Quantum Mechanics/Molecular Mechanics Study

Revisiting the nitrosyl complex of myoglobin by high-field pulse EPR spectroscopy and quantum mechanical calculations

(2010) Marina Radoul et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

P450 Enzymes: Their Structure, Reactivity, and Selectivity—Modeled by QM/MM Calculations

(2009) Sason Shaik et al.   CHEMICAL REVIEWS

Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

(2008) Frank Neese et al.   CHEMICAL PHYSICS

All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms

(2008) Dimitrios A. Pantazis et al.   Journal of Chemical Theory and Computation

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

Very fast prediction and rationalization of pKa values for protein-ligand complexes

(2008) Delphine C. Bas et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS