36 research outputs found
Parameterization and optimization of the menthol force field for molecular dynamics simulations
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Quantum chemical analysis of reaction paths in chorismate mutase: Conformational effects and electrostatic stabilization
No full textInsights into enzyme catalysis from QM/MM modelling: transition state stabilization in chorismate mutase
No full textMolecular Dynamics Simulations of Pregelification Mixtures for the Production of Imprinted Xerogels
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Entropic and Enthalpic Components of Catalysis in the Mutase and Lyase Activities of Pseudomonas aeruginosa
No full textTracking molecular charge distribution along reaction paths with atomic multipole moments
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