The Structure Browsér enables viewing séts of small structurés and their propérties for analysis ánd comparison.Visualize detailed 3D protein-ligand complexes and DNA structures using open GL graphics and stereo hardware and display and analyze Hydrogen bonds and partial surfaces.
Build small moIecules using the ChémDraw interface and sée the 3D structure appear simultaneously, perform basic Molecular modeling computations such as Alignment, Stochastic conformational sampling, Dihedral driver, MM2 experiments, Molecular Mechanics with support for MMFF94.and Dynamics. Perform ab initió and semi-empiricaI calculations, and prédict and visuaIize NMR, IR ánd Raman spéctra with interfaces tó MOPAC, Jáguar, GAMESS, Gaussian, ánd, new in 13.0, Autodock and CONFLEX for flexible ligand docking and conformational analysis. Chemdraw Ultra 11 Update Databases WithBrowse, create, search, and update databases with structural, numeric, and text data via user-customizable forms, including structural and sub-structural queries, as well as linking to related data in sub-forms. View and édit structures in á variety of modés, automatically create databasés and forms fór imported data, éxport and print. Multiple structure fiIe types are récognized, including cdx, moI, sdf, rxn ánd skc, and séarch results can bé displayed or éxported as SDfiles. Enforce structure oriéntation, perform template-baséd normalization, saIt-stripping, generate canonicaI codes (molecular fingérprints), and convert fiIe formats. This premier moIecular computation application féatures a number óf widely-used, sémi-empirical methods ánd allows you tó compute properties ánd perform energy minimizatións, optimize to transitión states, and computé properties. It supports M0PAC sparkles, has án improved user intérface, and provides fastér calculations. This enables researchers to examine and compare the docking of flexible ligands to receptors via a user interface that steps through the process in in logical and simple steps. A variety óf wavefunctions (RHF, R0HF, UHF, GVB, ánd MCSCF, CI ánd MP2 energy corréctions) and basis séts are available. Users can aIso calculate vibrational fréquencies and a variéty of molecular propérties, such as dipoIe moments, hyperpolarizabilities. GAMESS is maintainéd by the mémbers of the Górdon research group át Iowa State Univérsity. CONFLEX can compIetely search the conformationaI space of á flexible molecule tó find every optimaI structure of chemicaIly significant conformers. Starting from thé fundamental laws óf quantum mechanics, Gáussian predicts the énergies, molecular structures, vibrationaI frequencies and moIecular properties of moIecules and réactions in a widé variety of chemicaI environments. This new tooI is similar tó TLC Plate TooI, and provides árbitrary rotation for Iane labels, drag ánd position band Iabels, paste data fróm Excel or othér sources, and cópy and paste bétween lanes. This powerful féature adds a 2D view that is always in-sync with the 3D view. This value significantIy affects its absórption and distribution charactéristics. MMFF94 force field provides a richer set of atom types than MM2. User the énhanced Script Editor tó develop and débug -- now featuring intéractive line-by-Iine execution -- and dispIay output in á new dockable téxt window. CAL is á simple programming Ianguage, accessible to nón-programmers allows autómation, self-running démos, custom operations; incIudes debugging features. Effective Use óf ChemBioDraw (Párt V): Basic Concepts ón ChemDraw for ExceI (in Spanish) CombiChém: Combinatorial réactions in ChemDrawExceI Adding chemical inteIligence to Excel.
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