48. Kumar S, Nussinov R (2002) Close-range electrostatic interactions in proteins. Chembiochem 3:604–617. https://doi.org/10.1002/
1439-7633(20020703)3:7<604::AIDCBIC604>3.0.CO;2-X
49. Eisenmesser EZ, Millet O, Labeikovsky W,
Korzhnev DM, Wolf-Watz M, Bosco DA, Skalicky JJ, Kay LE, Kern D (2005) Intrinsic
dynamics of an enzyme underlies catalysis.
Nature 438:117–121. https://doi.org/10.
1038/nature04105
50. Michaud-Agrawal N, Denning EJ, Woolf TB,
Beckstein O (2011) MDAnalysis: a toolkit for
the analysis of molecular dynamics simulations.
J Comput Chem 32:2319–2327. https://doi.
org/10.1002/jcc.21787
51. Gowers RJ, Linke M, Barnoud J, Reddy TJE,
Melo MN, Seyler SL, Dotson DL, Domanski J,
Buchoux S, Kenney IM, Beckstein O (2016)
MDAnalysis: A Python package for the rapid
analysis of molecular dynamics simulations. In:
Rostrup S, Benthall S (eds) th Python in science conference. Austin, Texas, pp 102–109
174
Matteo Lambrughi et al.
1439-7633(20020703)3:7<604::AIDCBIC604>3.0.CO;2-X
49. Eisenmesser EZ, Millet O, Labeikovsky W,
Korzhnev DM, Wolf-Watz M, Bosco DA, Skalicky JJ, Kay LE, Kern D (2005) Intrinsic
dynamics of an enzyme underlies catalysis.
Nature 438:117–121. https://doi.org/10.
1038/nature04105
50. Michaud-Agrawal N, Denning EJ, Woolf TB,
Beckstein O (2011) MDAnalysis: a toolkit for
the analysis of molecular dynamics simulations.
J Comput Chem 32:2319–2327. https://doi.
org/10.1002/jcc.21787
51. Gowers RJ, Linke M, Barnoud J, Reddy TJE,
Melo MN, Seyler SL, Dotson DL, Domanski J,
Buchoux S, Kenney IM, Beckstein O (2016)
MDAnalysis: A Python package for the rapid
analysis of molecular dynamics simulations. In:
Rostrup S, Benthall S (eds) th Python in science conference. Austin, Texas, pp 102–109
174
Matteo Lambrughi et al.