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30 p, 1.5 MB QM/MM Molecular Dynamics Studies of Metal Binding Proteins / Vidossich, Pietro (Universitat Autònoma de Barcelona. Departament de Química) ; Magistrato, Alessandra (CNR-IOM-Democritos National Simulation Center)
Mixed quantum-classical (quantum mechanical/molecular mechanical (QM/MM)) simulations have strongly contributed to providing insights into the understanding of several structural and mechanistic aspects of biological molecules. [...]
2014 - 10.3390/biom4030616
Biomolecules, Vol. 4 (july 2014) , p. 616-645  

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