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QM/MM

The hybrid QM/MM (quantum mechanics/molecular mechanics) approach is a molecular simulation method that combines the strengths of ab initio QM calculations (accuracy) and MM (speed) approaches, thus allowing for the study of chemical processes in solution and in proteins. The QM/MM approach was introduced in the 1976 paper of Warshel and Levitt. They…

Regions, Efficiency & Calculating the energy of the combined system

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Efficiency

ScalesParticle mesh EwaldHartree–Fock calculationsBasis functionsActive site
5 related topics

Calculating the energy of the combined system

Force fieldDispersion interactionsConcentric
3 related topics

The electrostatic QM-MM interaction

HamiltonianElectric field
2 related topics

Covalent bonds across the QM-MM boundary

Dangling bond
1 related topics

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Overview

Efficiency

Calculating the energy of the combined system

The electrostatic QM-MM interaction

Covalent bonds across the QM-MM boundary

Advanced semantic analysis

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Map overview Semantic statistics

QM/MM

Nodes27
Edges26
Triples40
Avg. degree1.93
Density0.074074
Components1

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QM/MM

Top relations

related to Efficiency · 16
QM/MM → An, Each, Ewald, Fock, Hartree, Here, However, In, MM, N2, N3, On, PME, The, This, To
related to Reducing the computational cost of calculating QM-MM interactions · 10
QM/MM → By, Evaluating, If, In, MM, QM, RESP, The MM, These, Using
related to Boundary schemes · 7
QM/MM → First, In, MM, Overall, QM, QM-MM, The
related to Problems involved with QM/MM · 6
QM/MM → Even, MM, Moving, QM, The, Usually

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Important terminology

qm mm system region interactions electrostatic boundary atom embedding charges atoms mechanics method systems approach polarized across schemes methods terms

Entity relationships Subject–Predicate–Object triples

SubjectPredicateObjectConfidenceSrc
atom centered point charges to the QM regioninstance ofin part due to the extra difficulty in assigning appropriate MM properties0.80text
QM/MMrelated to Boundary schemesIn0.60section
QM/MMrelated to Boundary schemesFirst0.60section
QM/MMrelated to Boundary schemesQM0.60section
QM/MMrelated to Boundary schemesThe0.60section
QM/MMrelated to Boundary schemesMM0.60section
QM/MMrelated to Boundary schemesOverall0.60section
QM/MMrelated to Boundary schemesQM-MM0.60section
QM/MMrelated to EfficiencyAn0.60section
QM/MMrelated to EfficiencyThe0.60section
QM/MMrelated to EfficiencyMM0.60section
QM/MMrelated to EfficiencyN20.60section

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