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Review
. 2006 May;106(5):1589-615.
doi: 10.1021/cr040426m.

Molecular dynamics: survey of methods for simulating the activity of proteins

Stewart A Adcock  1 , J Andrew McCammon
Affiliations
Review

Molecular dynamics: survey of methods for simulating the activity of proteins

Stewart A Adcock et al. Chem Rev. 2006 May.
No abstract available

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Figures

Figure 1
Figure 1
Articles matching ISI Web of Science query “TS=(protein) AND TS=(molecular dynamics)”.
Figure 2
Figure 2
Two predicted binding conformations of a HIV-1 integrase inhibitor, 5CITEP, to a MD snapshot of the protein. The green conformation is similar to that in the crystal structure and the purple is in a secondary predicted binding trench.
See this image and copyright information in PMC

References

    1. Cheatham TE, Kollman PA. Ann Rev Phys Chem. 2000;51:435. - PubMed
    1. Karplus M, McCammon JA. Nat Struct Biol. 2002;9:646. - PubMed
    1. Norberg J, Nilsson L. Acc Chem Res. 2002;35:465. - PubMed
    1. Moraitakis G, Purkiss AG, Goodfellow JM. Rep Prog Phys. 2003;66:383.
    1. Straatsma TP, McCammon JA. Ann Rev Phys Chem. 1992;43:407.

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