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
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
PHOENICS is a cfd software suite for the simulation of fluid-flow, heat-transfer and chemical reaction processes.
Submitted: Dec 23, 2000
Chemistry Software 'dot' Com  
500 software products for chemistry, biochemistry, environmental chemistry, Laboratory Management, LIMS, FREE demo CD-ROM.
Submitted: Dec 23, 2000
Advanced Chemistry  
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
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
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
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
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
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
ACD/LC Simulator  
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
BioMedical Sciences CAL  
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
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
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
Finding 3D Similarity  
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
Advanced Chemistry Development  
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
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
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
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
BioKin, Ltd.  
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
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
gOpenMol is the graphical interface into the OpenMol set of computational chemistry programs, developed by the OpenMol development group.
Submitted: Sep 05, 2000
Sierra Analytics  
Sierra Analytics, LLC provides advanced software and consulting services in analytical chemistry, with emphasis on mass spectrometry.
Submitted: Dec 23, 2000
ACD/GC Simulator  
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
ACD/MolX Control for I-Lab  
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
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
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
I-Lab Add-on for ChemSketch  
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
MAP Effectors  
Effectors of a developmental MAP kinase cascade revealed by expression signatures of signaling mutants.
Submitted: Sep 04, 2000
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
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
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
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
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
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
Scientific Software for Chemistry - Wissenschaftliche Software Chemie, Chemical Education Software - Lehrsoftware, Structure Drawing - Formeleditoren, Molecular Design, Computational Chemistry, Scientific Software.
Submitted: Dec 23, 2000
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
Khem Modules  
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
L-Chem develops CAD software (Cell-Design) for modeling and simulation of electrochemical systems.
Submitted: Dec 23, 2000
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
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
Q-Chem, Inc.  
A Quantum chemistry software company developing high performance programs without compromising accuracy.
Submitted: Dec 23, 2000
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
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
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
Upstream Solutions  
Upstream Solutions provides software for scientists working in the chemical and pharmaceutical industries.
Submitted: Dec 23, 2000
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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