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QM/MM methods for biomolecular systems.
To model large biomolecules the logical approach is to combine the two techniques and to use a QM method for the chemically active region and an MM treatment for the surroundings, enabling the modeling of reactive biomolecular systems at a reasonable computational effort while providing the necessary accuracy. Expand
QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis
Abstract We describe the work of the European project QUASI (Quantum Simulation in Industry, project EP25047) which has sought to develop a flexible QM/MM scheme and to apply it to a range ofExpand
P450 enzymes: their structure, reactivity, and selectivity-modeled by QM/MM calculations.
This work confirms that setup issues can be resolved in a consistent manner if proper care is exercised and generates a common setup that gives QM/MM results for P450cam which are generally consistent with those obtained previously with individual setups. Expand
DL-FIND: an open-source geometry optimizer for atomistic simulations.
A geometry optimizer, called DL-FIND, to be included in atomistic simulation codes, that can optimize structures in Cartesian coordinates, redundant internal coordinates, hybrid-delocalizedinternal coordinates, and also functions of more variables independent of atomic structures. Expand
Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3.
A benchmark set of 28 medium-sized organic molecules is assembled that covers the most important classes of chromophores including polyenes and other unsaturated aliphatic compounds, aromaticExpand
Photochemical steps in the prebiotic synthesis of purine precursors from HCN.
cis-2,3-diaminomaleonitrile (cis-DAMN, 1), which may be converted photochemically into an imidazole intermediate (4amino-1H-imidazole-5-carbonitrile, AICN, 2). Although this reaction has beenExpand
Vibrational transition moments of CH4 from first principles
New nine-dimensional (9D), ab initio electric dipole moment surfaces (DMSs) of methane in its ground electronic state are presented. The DMSs are computed using an explicitly correlated coupledExpand