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Keywords: Molecular dynamics
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Articles
Journal:
Essays in Biochemistry
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
Journal:
Essays in Biochemistry
Essays Biochem (2017) 61 (2): 201–209.
Published: 09 May 2017
... ] and the Na,K ATPase pump [ 62 , 63 ]. KV voltage activated K+ MD molecular dynamics Nav voltage activated Na+ PDM protein database TM transmembrane References 1 Hodgkin A.L. and Huxley A.F. ( 1952 ) A quantitative description of membrane current...
Articles
Venkata Krishnan Ramaswamy, Pierpaolo Cacciotto, Giuliano Malloci, Attilio V. Vargiu, Paolo Ruggerone
Journal:
Essays in Biochemistry
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...