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Keywords: Molecular dynamics
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Articles
Essays Biochem (2023) 67 (3): 355–372.
Published: 18 April 2023
... molecular dynamics (MD), hybrid quantum mechanics/molecular mechanics (QM/MM), and enhanced sampling techniques) are described for nonexpert readers. Finally, we provide three examples of the application of these methods to unravel the catalytic mechanisms of three disease-related CAZymes: β...
Articles
Essays Biochem (2017) 61 (2): 201–209.
Published: 09 May 2017
... of the Biochemical Society 2017 free energy hydration molecular dynamics solvation Specific macromolecular transport systems, ion channels and pumps, provide the pathways to facilitate and control the passage of ions across the lipid membrane. Without these macromolecular systems, the lipid membrane...
Articles
Essays Biochem (2017) 61 (1): 141–156.
Published: 03 March 2017
... Computer simulations Efflux systems Molecular dynamics Multidrug resistance Over the last two decades, there has been a dramatic surge in the number of multidrug-resistant bacteria, yet paradoxically the number of pharmaceutical companies developing new antimicrobial drugs has dwindled...