A toolkit to assist ONIOM calculations

Also Consider

Synapse has enriched 5 closely related papers on similar clinical questions. Consider them for comparative context:

1. 1ONIOM: A Multilayered Integrated MO + MM Method for Geometry Optimizations and Single Point Energy Predictions. A Test for Diels−Alder Reactions and Pt(P(t-Bu)3)2 + H2 Oxidative Addition1996 · 1,981 citations
2. 2MOLEKEL: An Interactive Molecular Graphics Tool2000 · 856 citations
3. 3A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model1993 · 8,318 citations
4. 4Application of RESP charges to calculate conformational energies, hydrogen bond energies, and free energies of solvation1993 · 1,445 citations
5. 5Matrix Metalloproteinase 2 Inhibition: Combined Quantum Mechanics and Molecular Mechanics Studies of the Inhibition Mechanism of (4-Phenoxyphenylsulfonyl)methylthiirane and Its Oxirane Analogue2009 · 65 citations