10 Applications of Molecular Dynamics Simulations …
207
Fig. 10.11 Electrostatic potential map for AF2 site. a WT-AR-R1881, b WT-AR-bicalutamide,
and c mutant-AR-bicalutamide
we expect that long-term MD simulation will be a powerful tool to elucidate or
capture protein structural changes.
Acknowledgements This chapter is supported in part by an appointment to the Research Participation Program at the National Center for Toxicological Research (Sugunadevi Sakkiah) administered
by the Oak Ridge Institute for Science and Education through an interagency agreement between
the US Department of Energy and the US Food and Drug Administration. The content is solely the
responsibility of the authors and does not necessarily represent the official views of the Food and
Drugs Administration.
References
1. Neamati N, Hong H, Owen JM, Sunder S, Winslow HE, Christensen JL, Zhao H, Burke TR
Jr, Milne GW, Pommier Y (1998) Salicylhydrazine-containing inhibitors of Hiv-1 integrase:
implication for a selective chelation in the integrase active site. J Med Chem 41:3202–3209
2. Hong H, Neamati N, Winslow HE, Christensen JL, Orr A, Pommier Y, Milne GW (1998)
Identification of Hiv-1 integrase inhibitors based on a four-point pharmacophore. Antiviral
Chem Chemother 9:461–472
207
Fig. 10.11 Electrostatic potential map for AF2 site. a WT-AR-R1881, b WT-AR-bicalutamide,
and c mutant-AR-bicalutamide
we expect that long-term MD simulation will be a powerful tool to elucidate or
capture protein structural changes.
Acknowledgements This chapter is supported in part by an appointment to the Research Participation Program at the National Center for Toxicological Research (Sugunadevi Sakkiah) administered
by the Oak Ridge Institute for Science and Education through an interagency agreement between
the US Department of Energy and the US Food and Drug Administration. The content is solely the
responsibility of the authors and does not necessarily represent the official views of the Food and
Drugs Administration.
References
1. Neamati N, Hong H, Owen JM, Sunder S, Winslow HE, Christensen JL, Zhao H, Burke TR
Jr, Milne GW, Pommier Y (1998) Salicylhydrazine-containing inhibitors of Hiv-1 integrase:
implication for a selective chelation in the integrase active site. J Med Chem 41:3202–3209
2. Hong H, Neamati N, Winslow HE, Christensen JL, Orr A, Pommier Y, Milne GW (1998)
Identification of Hiv-1 integrase inhibitors based on a four-point pharmacophore. Antiviral
Chem Chemother 9:461–472