Insight II Alphabetical Module List

Insight II is a 3D graphical environment for molecular modeling. Its powerful user interface enables the seamless flow of data between a wide range of scientific applications. The Insight II environment integrates builder modules, development tools, force fields, simulation and visualization tools with tools specifically developed for applications in the life and materials sciences.

Affinity provides automated docking of ligands to receptors in the structure-based drug design process. These calculations include an implicit solvation term, and the component effects of this term, and of other energetic partitions, can be viewed graphically.

Amorphous Cell constructs and analyzes models of bulk amorphous systems such as polymers and glasses. You can investigate properties such as cohesive energy, chain dimensions, chain packing, and local dynamical behavior. PDF Datasheet.

Apex-3D identifies pharmacophores and active conformations from a set of biologically active and inactive compounds. You can use this information to predict the activity of new compounds.

Biopolymer constructs models of peptides, proteins, carbohydrates, and nucleic acids for visualizing complex macromolecular structures and for use in further simulation work. PDF Datasheet.

CFF95, an advanced Class II force field, is used to optimize DNA, RNA, carbohydrates, lipids, proteins, peptides, and small-molecule models, giving a high confidence level for calculations in drug discovery, protein design, genomic theraputics, NMR spectroscopy, and X-ray crystallography. PDF Datasheet.

Characterize simulates, displays, and interprets a wide variety of analytical data. It is used to process HRTEM, NMR, diffraction, IR Raman, EXAFS, and Morphology data. PDF Datasheet.

Consensus builds a 3D model of a protein from its amino acid sequence and the known structures of related proteins using distance constraints derived from the reference protein structures. PDF Datasheet.

Converter builds 3D models from 2D structural database output.

Crystal Cell helps you study and characterize crystal structure, stability, and mechanical properties. PDF Datasheet.

DBAccess identifies leads by using a hypothesis that may include binding features, structural and property constraints, as a search query against databases containing hundreds of thousands of molecules. DBAccess is used to select molecules for trial or to the guide synthesis of new compounds, significantly accelerating the discovery process. DBAccess comes preloaaded with the Maybridge catalog and the NCI database.

DeCipher is a powerful and flexible program for high-level analysis of molecular structure and the results of molecular dynamics simulations. PDF Datasheet.

DelPhi calculates electrostatic potentials and solvation energies of both large and small molecules, including nucleic acids. You can use DelPhi to rigorously examine the effects of charge distribution, ionic strength, and dielectric constant on the electrostatic potentials of macromolecules.

Discover is a simulation program available within Insight II. It incorporates a range of well validated forcefields for dynamics simulations, minimization, and conformational searches, allowing you to predict the structure, energetics and properties of organic, inorganic, organometallic, and biological systems. Discover also implements IPC (Inter Process Communications), which allows users to instruct Discover to turn processing control over to external programs, and retrieve the results of those external processes, incorporating them into the continuing Discover computations. PDF Datasheet.

DMol is a quantum mechanics module which makes possible, fast, reliable, quantitative predictions of molecular structure, energetics and properties for ground and transition states. DMol employs advanced density functional theory. COSMO is a continuum dielectric solvation model implemented in DMol. For the first time you can accurately compute the structure and properties of molecules in a solvent environment using quantum mechanics. PDF Datasheet.

DSolid provides accurate simulation of molecules, molecular crystals, and surfaces. An adaptation of the DMol program, it helps you compute structural and vibrational properties as well as electron densities and molecular orbitals for solids. PDF Datasheet.

ESOCS calculates the electronic and magnetic properties of solids. You can efficiently compute quanities such as the electronic structure of defects, optical absorption and reflection spectra, and magnetic properties of materials. ESOCS has wide application to metals and alloys, the pigment industry, and for optimizating and designing magnetic materials such as in the disc drive industry. PDF Datasheet.

Fast Structure allows you to determine equilibrium geometries of crystals, interfaces, surfaces and molecules. It calculates structures using fast first -principles density functional methods in conjunction with molecular dynamics, simulated annealing and minimization techniques. FastStructure is used in the electronics, chemicals, petrochemicals, and glass industries. PDF Datasheet.

Flexiblend rapidly estimates polymer miscibility. Approximate but fast, Flexiblend helps you quickly screen polymer blend candidates.

Homology builds a 3D model of a protein from its amino acid sequence and the known structure of related proteins. Standard techniques of backbone building, loop modeling, structural overlay and statistical analysis of the resulting models are available. PDF Datsheet.

Insight creates, modifies, manipulates, displays, and analyzes molecular systems and related data and provides the core requirements for all Insight II software modules. PDF Datasheet.

Interphases calculates the conformational properties of polymers in the vicinity of an interface. PDF Datsheet.

Ludi is a powerful tool for de novoðrational drug design. Ludi can be used to fit molecules into the active site of a receptor by identifying and matching complementary polar and hydrophobic groups. PDF Datasheet.

Ludi/ACD links the design tools of Ludi to MDL's Available Chemicals Directory. Ludi/ACD provides access to over 65,000 commercially available structures to accelerate your search for drug candidates.

MADSYS is a program that provides phasing of multi-wavelength anomalous dispersion (MAD) data collected at synchrotron radiation X-ray sources. PDF Datasheet

Miscibility is a navigational aid for predicting liquid-liquid phase diagrams of polymer solutions or blends. It increases your productivity by unifying MSI's tools for phase diagram prediction and leading you through appropriate simulation strategies.

Modeler quickly and automatically generates a refined homology model of a protein, given only the sequence alignment to a known 3D protein structure. You are able to generate excellent structural models given as little as 30% homology to known structures. PDF Datasheet.

Networks simulates cross-linking or cure reactions, which helps you understand and improve the properties of gels, elastomers, adhesives, and coatings. PDF Datsheet.

NMR Refine/Advanced expands the refinement capabilities found in NMR Refine/DG-II to include simulated annealing and restrained molecular mechanics and dynamics (MD Schedule), refinement of NOE intensities using hybrid-matrix approaches (IRMA), direct refinement of NOE volumes (NOE-MD), an interface to back-calculating 2D NOESY crosspeak intensities (NOE Simulate), and a spreadsheet method of analyzing NMR-related structural and dynamical molecular parameters (Query).

NMR Refine/DG-II provides an entry-level option into NMR refinement software with capabilities for generating structures from NMR-derived distance and dihedral restraints. The DG-II, Restraint Analysis, NMR Database and ProStat pulldowns combine to give the NMR spectroscopist the necessary tools for generating, analyzing and verifying high resolution structures.

Phase Diagram calculates liquid-liquid phase diagrams for polymer solutions and blends, helping you to optimize the properties of formulations. PDF Datsheet.

Pilot is the solution oriented self-help tool for Insight II. Pilot provides interactive training sessions, guiding you to practical modeling solutions and showing you how to easily navigate Insight II.

Plane Wave is a quantum mechanics module for the materials sciences. You can simulate solids, interfaces, and surfaces for a wide range of materials classes including ceramics and semiconductors, determining properties such as geometric structure, energies, band-structures, and charge density. PDF Datasheet.

Polymerizer builds 3D models of linear and branched homopolymers and copolymers, enabling you to visualize and simulate polymer structure and behavior. PDF Datsheet.

PolyNMR helps you to interpret NMR spectra for homo- and copolymers.

PRISM predicts polymer blend miscibility and related properties based on the chemical composition of the chains in the blend. PRISM helps you relate chemistry to properties for improved formulation design. PDF Datsheet.

Profiles-3D, a patented technology exclusively licensed to MSI, uses "environmental classification" of protein residues to assess whether a primary sequence is compatible with the current 3D structural model. Profiles-3D is used to search a structural-motif database with a new sequence, looking for compatibility; search a sequence database with an example stucture, seeking similarity; or verify the agreement between the sequence and current model of a protein sequence/structure under study.

QSPR estimates the properties of a wide range of thermoplastic materials using group additivity methods. QSPR provides you with rapid predictions and maximizes your use of existing experimental data. PDF Datsheet.

QuanteMM combines quantum mechanical and force field methods, allowing you to use accurate first-principles methods to study cluster models while taking the surrounding environment fully into account. Large and complex systems can be studied with high accuracy. PDF Datasheet.

Reaction Patterns visualizes, interprets and analyzes chemical reactivity and reactions. It combines kinetic models and the analysis of quantum mechanical energy surfaces to give you an insight into fundamental chemical processes.

RIS rapidly calculates the conformational properties of polymer chains, which helps you relate these to their chemical structure. PDF Datsheet.

Search/Compare generates and compares the conformations of different molecules. You can operate on molecular fields and volumes, superimpose two or more molecules, and search systematically for sterically allowed conformations.

Sketcher is used to draw molecules in 2D and automatically convert them to 3D models.

Solids Adjustment helps you edit crystal or cluster structures, allowing you to explore new or derivative materials. PDF Datsheet.

Solids Builder constructs models of inorganic and organic crystals, metals, layers, and interfaces, which are used to develop and validate models of solids and surfaces. PDF Datsheet.

Solids Docking and Sorption probe the interactions of single molecules or groups of molecules with a host matrix. You can understand adsorption mechanisms and predict key thermodynamic data for gas adsorption in zeolites or polymer membranes. PDF Datsheet.

Solids Simulation performs optimizations of bulk and surface structures and crystal dynamics, which are used to investigate the structure and behavior of ionic solids. PDF Datsheet.

Structure Image simulates electron diffraction patterns for interpreting EM data from crystals, interfaces, and defect structures. PDF Datsheet.

Structure Refine uses powder or single crystal diffraction data and the Rietveld method to determine crystal structures, helping you refine and complete structures quickly and easily. PDF Datsheet.

Structure Solve provides a range of novel computational techniques for predicting the crystal structures of molecular crystals, zeolites, and metal oxides. PDF Datsheet.

Synthia estimates polymer properties using statistically-derived correlations. You can predict properties quickly from existing data for a broader range of polymers than conventional QSPR methods. PDF Datsheet.

Turbomole calculates molecular structure, energetics, and transition states. It predicts properties including electrostatic potentials, ESP charges, molecular moments, polarizabilities, IR spectra, and NMR chemical shifts. Computations use traditional Hartree-Fock and MP2 quantum mechanics methods as well as density functional theory. TurboNMR is a component of Turbomole which uses ab initio quantum mechanical methods to predict NMR chemical shifts, helping you to interpret solid-state NMR and magnetic relaxation experiments. PDF Datasheet.

Viscoelasticity estimates the dynamic mechanical response of dilute polymer solutions, enabling you to relate these to polymer structure and chemistry. PDF Datsheet.

X-PLOR/Refine is an X-ray structure determination program that integrates crystallographic diffraction data with molecular mechanics, dynamics and energy minimization to aid in the solution of three-dimensional structures.

Xsight integrates all of the major computational techniques for macromolecular crystallography. You can analyze and interpret X-ray data, build models of protein structures and relate them to electron density, refine structure against X-ray data, analyze structures for symmetry, and visualize and validate structure. PDF Datasheet.

ZINDO is a semi-empirical molecular-orbital program for studying the spectroscopic properties of molecules and complexes. ZINDO can be applied to a wide range of compounds, including organic and inorganic molecules, polymers, and organometallic complexes. PDF Datasheet.

 

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