Adaptive Partitioning QM/MM Dynamics Simulations for Substrate Uptake, Product Release, and Solvent Exchange

Methods in Enzymology

Volumn 577, Issue , 2016, Pages 341-357

  Duster, A ^a   Garza, C ^a   Lin, H ^a  

^a UNIVERSITY OF COLORADO   (United States)

Author keywords

Adaptive partitioning; Combined QM MM; Many body expansion; Molecular dynamics; On the fly reclassification; Parallel implementation; Particle exchange

Indexed keywords

CARRIER PROTEIN; SOLVENT; PROTEIN; SOLUTION AND SOLUBILITY;

BIOLOGY; ENERGY; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; QUANTUM MECHANICS; SIMULATION; SOLVATION; ALGORITHM; ANIMAL; CHEMISTRY; HUMAN; QUANTUM THEORY; SOLUTION AND SOLUBILITY;

ALGORITHMS; ANIMALS; HUMANS; MOLECULAR DYNAMICS SIMULATION; PROTEINS; QUANTUM THEORY; SOLUTIONS;

EID: 85017502328     PISSN: 00766879     EISSN: 15577988     Source Type: Book Series    
DOI: 10.1016/bs.mie.2016.05.019     Document Type: Chapter

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