Logical and specialized presentation Structure Perception with MarvinSpace

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superior 3D atom perception apparatus. WEB empowered, stage free ... Constructed in name sorts: particle, deposit, auxiliary structrure, atom ...

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Slide 1

Logical & specialized presentation Structure Visualization with MarvinSpace Oct 200 6

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Description of MarvinSpace elite 3D atom representation device WEB empowered, stage autonomous accessible as standalone application with a simple to-utilize GUI Java Applet engineers' toolbox envisions little particles, proteins, nucleic acids, gems, sub-atomic surfaces, sub-atomic orbitals, volumetric information

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Features of MarvinSpace Key elements of v 5 . 0 immaculate java (all stages, html incorporation , applet ) programmable (through java API) adaptable rendering quality amazing picture catching exact surface representation including Connolly property mapping on surface ( e.g. electrostatic potential ) extendable (custom parts, counts can be incorporated) proficient support (24 hour reaction time, fast usage of highlight solicitations and so forth)

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Features of MarvinSpace Other elements of v 5 . 0 table view (numerous phones) various particle see ( overlayed ligands; appear/conceal, include/expel) ball, stick, spacefill ; toon representation dynamic surface shading, straightforwardness separation and point estimation; change of compliance about rotatable securities fantastic rendering (profundity signaling, viewpoint projection, hostile to associating) cutting iota, security, buildup, atom, surface segment picking

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High quality rendering I T hree distinctive rendering qualit y levels Line against associating and full screen alternative for smooth polygon edges

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High quality rendering II Optional and adjustable profundity prompt and cutting planes N ear and far position setting for both

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Molecule representation I wire, ball, stick, spacefill and blends spotted, work, strong, straightforward drawing sorts

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Molecule representation II

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Molecular surfaces I Smooth and precise surfaces Various surface sorts: van der Waals, Connolly, dissolvable available, blobby surfaces

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Molecular surfaces II

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Triangle number lessening Slightly slower surface era – Much speedier rendering Geometric calculation that protect s surface attributes

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Surface straightforwardness

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Property mapping I Built-in surface shading choices: molecule sorts, deposit, chain id, B-figure auxiliary structure, electrostatic potential

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Property mapping II Mapping uniquely computed properties Fully adaptable show by means of API

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Property mapping III Volumetric information, e.g. Gaussian Cube surface and property fil es Interactive chang e of isosurface edge esteem

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Property Mapping IV Charmm PDB and lattice bolster

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Large structures

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Large structures

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Secondary structure representation I

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Secondary structure representation II Various sorts: wire, follow, tube, lace, toon, and so forth. Different hues: buildup, chain, structure, rainbow, b-figure Customizable

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Ligand restricting Flexible device for restricting studies

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Labels Built-in name sorts: iota, deposit, auxiliary structrure, particle Customizable sorts, hues Labels can be dragged and altered

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Measurement Distance, Bond point, Dihedral edge Interactive torsion change

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Pharmacophore displaying

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Future arrangements scripting (Chime) live substance, presentation bolster more property figurings (e.g. hydrophobic zones, electron thickness) discovery of collaboration destinations observation and representation of hydrogen securities intuitive particle development stereo view volume rendering route bar 3d overlay, pharmacophore displaying offer sub-atomic data by marking and clarifying iotas, securities, ligands, receptors, edifices, surface districts protein-ligand restricting vitality figuring, scoring, limit conflict

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Summary 100% java (application, applet) High quality rendering Fast, equipment quickened design Programmable (API)

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