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Insight/Discover

Fig. 1. The time evolution (top) and average cumulative difference (bottom) associated with the central dihedral angle of butane r (defined by the four carbon atoms), for trajectories differing initially in 10 , 10 , and 10 Angstoms of the Cartesian coordinates from a reference trajectory. The leap-frog/Verlet scheme at the timestep At = 1 fs is used in all cases, with an all-atom model comprised of bond-stretch, bond-angle, dihedral-angle, van der Waals, and electrostatic components, a.s specified by the AMBER force field within the INSIGHT/Discover program. Fig. 1. The time evolution (top) and average cumulative difference (bottom) associated with the central dihedral angle of butane r (defined by the four carbon atoms), for trajectories differing initially in 10 , 10 , and 10 Angstoms of the Cartesian coordinates from a reference trajectory. The leap-frog/Verlet scheme at the timestep At = 1 fs is used in all cases, with an all-atom model comprised of bond-stretch, bond-angle, dihedral-angle, van der Waals, and electrostatic components, a.s specified by the AMBER force field within the INSIGHT/Discover program.
PCMODEL are supported by developers at Columbia University and Indiana University, respectively. Neither is backed by a large marketing or sales force. Yet each has enjoyed noteworthy success in terms of being used in publications. Also plotted are CJACS hits of Chemical Design Ltd., which supports Chem-X, and Serena Software, which has PCMODEL. Literature mention of the Chem-X package exceeded that of Insight/Discover, SYBYL, and Quanta/CHARMm for at least one year in the 1980s, but publications from users of Chem-X have not kept up and have fluctuated around the same level in the last few years. [Pg.327]

Fig. 3. Van der Waals plot of a cyclic siloxane with 4 Si units (yellow), 1 mesogenic group II, and 3 mesogenic groups I (Modeling program Insight / Discover). Fig. 3. Van der Waals plot of a cyclic siloxane with 4 Si units (yellow), 1 mesogenic group II, and 3 mesogenic groups I (Modeling program Insight / Discover).
Figure 8.8. MD-models of phosphorylatcd high-mannose M7 and a glycopeplide mimic, as seen from the point of view of the mannose 6-phosphatc receptor. Disaccharide phosphates are emphasized as spheres. The structure of the mimic was obtained after 40 ps at 400 K and 10 ps at 300 K using the Insight/Discov-er program package. Figure 8.8. MD-models of phosphorylatcd high-mannose M7 and a glycopeplide mimic, as seen from the point of view of the mannose 6-phosphatc receptor. Disaccharide phosphates are emphasized as spheres. The structure of the mimic was obtained after 40 ps at 400 K and 10 ps at 300 K using the Insight/Discov-er program package.
Coordinates for an arbitrary conformation of the SDM monomer were generated using Insight/Discover (BIOSYM). The SDM monomer was defined as three residues (Figure 15) to simplify naming and constraint assignment (unique atom names are required to specify atoms involved in constraints). All intramonomer distance constraints were assigned as described... [Pg.323]

Sketcher, Insight/Discover, 1992. BIOSYM Technologies, 9685 Scranton Road, San Diego,... [Pg.333]

Other force fields offer slight variations of either the Lennard-Jones or Buckingham equation. For example the latest force field in INSIGHT/DISCOVER [4] introduces a 9-6 rather than a 12-6 potential. [Pg.210]

See other pages where Insight/Discover is mentioned: [Pg.30]    [Pg.274]    [Pg.201]    [Pg.234]    [Pg.343]    [Pg.344]    [Pg.346]    [Pg.411]    [Pg.570]    [Pg.222]    [Pg.214]    [Pg.320]    [Pg.21]    [Pg.493]    [Pg.321]    [Pg.349]    [Pg.365]    [Pg.368]    [Pg.404]    [Pg.242]    [Pg.171]    [Pg.179]    [Pg.222]    [Pg.293]    [Pg.389]    [Pg.350]    [Pg.212]    [Pg.213]   
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