| ACD/ChromManager
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ACD/ChromManager allows you to process your experimental chromatogram with a range of easy-to-use tools for: peak picking, noise removal, baseline correction, smoothing; peak integration; and peak deconvolution.
Submitted Dec 23, 2000
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| CHARMM
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CHARMM (Chemistry at HARvard Molecular Mechanics) is a program for macromolecular simulations, including energy minimization, molecular dynamics and Monte Carlo simulations.
Submitted Sep 05, 2000
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| PHOENICS
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PHOENICS is a cfd software suite for the simulation of fluid-flow, heat-transfer and chemical reaction processes.
Submitted Dec 23, 2000
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| aminoXpress Platform
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Biochemistry software package integrated with functions such
as Amino Acid Analysis, Building Block Sort, Digestion, Elemental Analysis, Mass Fragmentation, HPLC Retention Pattern, Isotopic Profile, Combinatorial Library, Molecular Weight, Sequence Parameters, Charge-pH Profile, ... ...
Submitted Oct 01, 2001
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| Chemistry Software 'dot' Com
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500 software products for chemistry, biochemistry, environmental chemistry, Laboratory Management, LIMS, FREE demo CD-ROM.
Submitted Dec 23, 2000
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| Advanced Chemistry
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Advanced Chemistry Development Inc. provides a wide set of desktop and on-line software for chemists and educators: NMR, IR, UV, Mass Spectroscopy, Drawing and Modelling, Chromatography, Naming, Physico-Chemical Properties Calculation, comprehensive databases and predictions.
Submitted Dec 22, 2000
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| ChemWindow
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ChemWindow is the Ultimate Program for 2-D and 3-D Chemical Structure Presentations. It is designed for the chemist who needs to publish professional reports, complete with 2-D and 3-D chemical structures, chemical reactions, lab experiment setups, chemical engineering diagrams, data tables, and more.
Submitted Dec 23, 2000
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| NUTS
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NUTS is a "toolbox" for processing and displaying NMR data, with the following features: Extensive on-line Help with specific examples, Customizable "Quick Keys" for frequently used command sequences, Menus and command line active simultaneously for maximum flexibility, Macros for automation of complex processing operations, Configuration file lets you customize NUTS for your preferences, Spectrum simulation based on shifts and coupling constants, up to 12 spins, Multiple line deconvolution routine for integrating overlapping peaks, Automatic calculation of T1 and T2, Math functions for automated calculations, Shimming simulation, Virtual Spectrometer - simulation of FT-NMR data acquisition, Searchable Archive for managing collections of spectra.
Submitted Dec 22, 2000
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| Pirouette
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Pirouette 3.0 is designed specifically for Windows NT/2000 and Windows 95/98. Prediction, classification, data exploration and pattern recognition methods are implemented in a single program. A simple to use yet very powerful interface facilitates interacting with raw and processed data. Support for many common instrument and data exchange file formats make importing data painless. Thousands of subsets can be created from a single data file, allowing the user to exercise many different what-if scenarios without having to collect additional data. All calculated products are saved in a single file and can be retrieved and manipulated via the Object Manager, a unique data handling system. Transfer of calibration options allow spectra to be adjusted appropriately for prediction with a model from another source.
Submitted Dec 23, 2000
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| xPC GUI
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VisualConnX is a simple and user-friendly graphical interface which connects quickly, and easily to many simulation targets using TCP/IP, USB or CCP, with visual controls that can be connected with signals and parameters by means of straightforward ‘drag & drop’ techniques.
Submitted Sep 20, 2006
by Paul Gwyther
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| ChemSketch
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All-purpose chemical drawing and graphics software. Use templates or free-hand. Click and draw molecules, ions, stereobonds, text, polygons, arrows, etc. Automatic calculation of MW and formula. See estimates of density, refractive index, molar volume, etc.
Submitted Oct 24, 2000
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Total Visits: 6
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| ACD/LC Simulator
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ACD/LC Simulator is a program which predicts elution order and retention times for LC separation of organic chemical mixtures. It also performs the optimization analysis for experimental chromatograms.
Submitted Dec 23, 2000
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| BioMedical Sciences CAL
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This set of programs, authored with Asymetrix Toolbook, provides a basic tutorial covering the chemical composition of the cell. It is designed for use at first year level as a revision aid to complement the introduction of basic chemistry in the context of simple biological systems.
Submitted Oct 15, 2000
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| CRYSTAL
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CRYSTAL95 solved the Hartree-Fock and Kohn-Sham equations for periodic systems (polymers, slabs, crystals) and computed the ground state energy and many related properties.
Submitted Dec 21, 2000
Updated Aug 23, 2004
by A.John Peter
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| EQS4WIN
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EQS4WIN chemical equilibrium software for Win3.1/NT/Win95 by Mathtrek Systems, solves wide range of chemical equilibrium problems using the Smith-Missen free-energy minimization algorithms.
Submitted Dec 23, 2000
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| Finding 3D Similarity
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Two different methods for comparing protein structures with different underlying assumptions: Combinatorial Extension (CE) determines an optimal alignment between aligned fragment pairs (AFPs). AFPs are determined from local geometry averaged over 8 C alpha positions. Heuristics are used to prevent a combinatorial explosion.Final alignments are by dynamic programming. Compound Likeness (CL) uses a probabalistic approach to comparing a wide variety of properties.
Submitted Sep 15, 2000
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| Advanced Chemistry Development
|
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Advanced Chemistry Development Inc. provides a wide set of desktop and on-line software for chemists and educators: NMR, IR, UV, Mass Spectroscopy, Drawing and Modelling, Chromatography, Naming, Physico-Chemical Properties Calculation, comprehensive databases and predictions.
Submitted Sep 05, 2000
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Total Visits: 4
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| CALACO
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CALACO performs conversions for Acceleration, Angle, Area, Energy, Length, Power, Pressure, Speed, Temperature, Time, Volume, and Weight. It calculates boiling points at reduced pressure and performs density calculations. A list of boiling points and densities is included.
Submitted Dec 23, 2000
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| CIARA
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CIARA stores chemical information and assists in planning chemical reactions. It calculates information such as molecular weights, moles, reactant amounts, percent yields, and elemental analysis. A Materials List with over 1000 reactants is included. The addition of chemical structures and an experimental makes this a valuable component of an electronic laboratory notebook.
Submitted Dec 23, 2000
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| CS-ChemDraw
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CS ChemDraw is chemical drawing software that can do a whole lot more than just draw. Among the highlights of ChemDraw Ultra 6.0 are the ability to create multipage documents and posters, spectral info to atom correlation in ChemNMR, identification and typing of stereocenters and an Online menu to allow immediate connection to ChemACX, the website's chemical compound information repository.
Submitted Dec 22, 2000
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| Dalton
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The Dalton Quantum Chemistry Program represents a powerful quantum chemistry program for the calculation of molecular properties with SCF, MP2 or MCSCF wave functions.
Submitted Sep 05, 2000
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| Jaguar
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The Jaguar* program suite from Schrödinger, Inc. offers chemical accuracy and unprecedented computational performance for electronic structure calculations.
Submitted Sep 30, 2000
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| BioKin, Ltd.
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BioKin, Ltd., is a provider of custom software and consulting services for the analysis of chemical, biochemical, and biological data. The emphasis is on the analysis of reaction kinetics (e.g., enzyme kinetics) and multiple equilibria (e.g., complex receptor-ligand binding).
Submitted Oct 31, 2000
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| ChemAxon
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ChemAxon is a chemical software company, which develops Java applets, client-server applications, Internet and Intranet sites and prediction programs for chemistry.
Submitted Dec 23, 2000
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| gOpenMol
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gOpenMol is the graphical interface into the OpenMol set of computational chemistry programs, developed by the OpenMol development group.
Submitted Sep 05, 2000
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| Sierra Analytics
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Sierra Analytics, LLC provides advanced software and consulting services in analytical chemistry, with emphasis on mass spectrometry.
Submitted Dec 23, 2000
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| ACD/GC Simulator
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ACD/GC Simulator predicts the elution order for any chemical structures as if they were separated by Gas Chromatography, on the basis of the calculated boiling points. ACD/GC Simulator predicts the retention time for a new compound if the experimental data are available for a number of chemical compounds.
Submitted Dec 23, 2000
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| ACD/MolX Control for I-Lab
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ACD/MolX Control is a part of the ACD/I-Lab HTML client software installed to your workstation locally. It can be used with Microsoft Internet Explorer (Windows 9x) only. Local installation of ACD/MolX Control allows you to use the ActiveX control instead of the Java applet to view and edit chemical structures.
Submitted Oct 24, 2000
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| B-Video
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A computer system to predict B-DNA responsibilities for biochemical processes. B-VIDEO treats any sequence with a known function to the effect of generating a computer program which predicts the B-DNA feature responsible for the function. Once generated, the program no longer needs B-VIDEO support.
Submitted Dec 01, 2000
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| ChemIO
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ChemIO is a portable parallel I/O library that defines a standard I/O API and provides high-performance implementations of this API on different high-performance computers.
Submitted Oct 24, 2000
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| Chemsuite
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Chemsuite is a set of programs useful to chemists released under GPL and written with QT 2.2.x and OpenGL. It intends to run primary on Linux, but I think it can compile and run on othe Unices. Chemsuite Project started because Linux/Unix is a good operation system but it lacks in having a good package of programs for chemistry.
Submitted Dec 21, 2000
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| I-Lab Add-on for ChemSketch
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ACD/I-Lab for ChemSketch is an Internet-based service for instant access to chemical databases and property predictions programs. With I-Lab access, users can obtain NMR spectra, get systematic chemical names and predict properties such as pKa or LogP for their chemical structures from inside ChemSketch,
Submitted Oct 24, 2000
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| Molcas
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Molcas is a quantum chemistry software developed by scientists to be used by scientists. It is not primarily a commercial product and it is not sold in order to produce a fortune for its owner (the Lund University). The basic philosophy behind Molcas is to develop methods that will allow an accurate ab initio treatment of very general electronic structure problems for molecular systems in both ground and excited states.
Submitted Dec 22, 2000
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| Prode
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Prode calculator is an application of PPP (Prode thermoPhysical Properties library) a tool for solving problems in chemical engineering when thermo properties are required. PPP can link directly with Microsoft Excel, Microsoft Visual Basic, Microsoft Visual C++, Borland C++ and many other tools. Prode calculator links with PPP for providing a macro language so that users may utilize PPP as a stand alone Microsoft Windows application.
Submitted Dec 23, 2000
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| SCM
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Scientific Computing & Modelling NV (SCM) is a company split off in 1995 from the Theoretical Chemistry group of the Vrije Universiteit in Amsterdam. SCM's primary mission is assistence with the continued development of ADF, the Amsterdam Density Functional program package for high-precision chemical research, and support of the ADF user community.
Submitted Dec 21, 2000
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| SynGen
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SynGen is a unique program for automatic organic synthesis generation. It focusses on the generation of the shortest, most economic synthetic routes for a given target organic compound, and is thus a useful tool for synthesis planning. It is based on Professor James B. Hendrickson's studies on efficiency in synthesis design and on the generalization of organic functionality and reactions.
Submitted Dec 23, 2000
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| WODCA
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WODCA (Workbench for the Organization of Data for Chemical Applications) comprises a series of software tools for the design of syntheses for organic compounds in a retrosynthetic approach.
Submitted Dec 23, 2000
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| AACompSim
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AACompSim is a tool which allows the comparison of the amino acid composition of a SWISS-PROT entry with all other SWISS-PROT entries so as to find the proteins whose amino acid compositions are closest to that of the selected entry.
Submitted Oct 15, 2000
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| CAChe
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CAChe is designed to work the way experimental chemists work. Simply identify properties of interest using a simple menu interface and CAChe computes the properties using its extensive built-in library of computational chemistry tools. Every tool can be calibrated to experimental data to improve the accuracy of predicted results.
Submitted Sep 27, 2000
Updated Dec 23, 2000
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| CompuChem
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Scientific Software for Chemistry - Wissenschaftliche Software Chemie, Chemical Education Software - Lehrsoftware, Structure Drawing - Formeleditoren, Molecular Design, Computational Chemistry, Scientific Software.
Submitted Dec 23, 2000
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| DL_POLY
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DL_POLY is a parallel molecular dynamics simulation package, which handles macromolecules as well as solids and liquids.
Submitted Sep 05, 2000
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| E-CELL
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E-CELL Simulation Environment (E-CELL SE) is a software package for cellular and biochemical modeling and simulation. E-CELL attempts to provide a framework not only for analyzing metabolism, but also for higher-order cellular phenomena such as gene regulation networks, DNA replication, and other occurrences in the cell cycle.
Submitted Dec 21, 2000
Updated Jan 06, 2001
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| Khem Modules
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Khem Modules are a group of relational database programs that can be used collectively as a complete Chemical Management System or separately as a stand-alone support system. Each module assists the user in the areas of chemical inventory, waste tracking, and material safety data management. Label and Report writer modules have been added to compliment the existing system providing the user with greater flexibility and ease of use.
Submitted Dec 23, 2000
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| L-Chem
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L-Chem develops CAD software (Cell-Design) for modeling and simulation of electrochemical systems.
Submitted Dec 23, 2000
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| MAP Effectors
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Effectors of a developmental MAP kinase cascade revealed by expression signatures of signaling mutants.
Submitted Sep 04, 2000
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| MOPAC2000
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MOPAC2000 is a general purpose semi-empirical molecular orbital program. It has been designed for the study of the structure, thermodynamics, vibrations and reactions involving molecular systems like molecules, ions and polymers.
Submitted Oct 20, 2000
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| NeoChem
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Groton NeoChem's mission is to develop, market and support high-quality products for use in combinatorial chemistry. These products facilitate the capture, organization, management, analysis and presentation of data by integrating advanced software and analytical instrument technology.
Submitted Sep 20, 2000
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| Q-Chem, Inc.
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A Quantum chemistry software company developing high performance programs without compromising accuracy.
Submitted Dec 23, 2000
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| STING
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STING is a PDB Viewer and Interactive WWW TOOL with emphasis on bi-directional coupling of sequence and 3D information. STING offers a simple and easy way to map single amino acid letter code information in a sequence to its position in 3D and vice versa.
Submitted Sep 15, 2000
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| Swiss-PdbViewer
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This viewer can display several molecules simultaneously. Each molecule is loaded into a individual layer and grouped according to its atomic composition and respective coordinates.
Submitted Sep 05, 2000
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| tracerLAB
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tracerLAB is a virtual investigation of the relationship between RNA and protein synthesis in various strains of E. coli. It allows the user to discover what happens to protein/RNA synthesis when RNA/protein synthesis is inhibited.
Submitted Sep 15, 2000
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| Upstream Solutions
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Upstream Solutions provides software for scientists working in the chemical and pharmaceutical industries.
Submitted Dec 23, 2000
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| WAM
|
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This is the main page on the antibody modelling which takes place here at Bath University, under the supervision of Professor Tony Rees. It features "WAM" , an online facility for modelling antibodies, based on the modelling algorithm AbM, first developed by Martin, Cheetham and Rees. The improved WAM algorithm is fully detailed on the pages here.
Submitted Dec 10, 2000
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