Protein Science
Electronic Supplementary Material
Stefano Piana, Paolo Carloni, and Ursula Rothlisberger
Drug resistance in HIV-1 protease: Flexibility-assisted mechanism of
compensatory mutations
Protein Science,
October 2002,
Volume 11,
Number 10,
pp.
2393-2402
Supplemental Research Data
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Adobe Acrobat Portable Document Format (PDF) file
(673 KB; 8 pages containing 3 tables and 4 figures)
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Tables 1SI 3SI: MD-averaged values and standard
deviations of selected distances in the loop residues;
of selected dihedral angles in the flap region; and
of da calculated from different parts of the MD
trajectory.
Figures 1SI 4SI: rms deviations of the backbone
heavy atoms with respect to the starting structure versus simulated
time; average MD structures; average errors of the residue rms deviation
versus simulation length; NMR order parameter S2
versus time.
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