NEWS..

In the News..

11-12-2007

Amsterdam Density Functional Package

ADF 2007 software package performs electronic structure calculations using Density Functional Theory (DFT).

New Features

• Geometry optimizations and TDDFT enhancements for periodic structures in BAND
• GUI enhancements: remote job control, export movies, more visualization options, surface builder
• Improved geometry optimization, transition state search, and SCF convergence
• Vibrational Circular Dichroism spectra
• MO6 xc energy functionals
• Parallel Windows desktop version
• Spin-orbit coupled gradients

17-12-2007

MOLEGRO 2.3.0 Upgrade

New features in version 2.3:

• Ligand Energy Inspector: detailed visualization and information about all interactions
• Structural Protein Alignment: It is now possible to rigidly align proteins
• Minor user interface updates and bug fixes (see Release Notes for details)

11-06-2007

MestReNova New NMR software from MestReLab

Handling, collating and storing multiple NMR spectra in an effective way is sometimes difficult for NMR users.

MestReNova with its PowerPoint like interface solves this by holding multiple spectra information as a single document.

read more..

Scientific Software for Research & Education

Analytical Science

• Electrophoresis softwarefor data handling with strong image analysis algorithms
• + Gel reader systems for automated band detection
• NMR multiplatform software - NEW - convenient and powerful, with plugin capabilities for new 'add-on' modules.

BioInformatics

• Genetics - a range of 'Cutting Edge' bioinformatics software for gene sequence analysis and data management
• Proteomics - protein sequence analysis & homology searches
• Metabolomics - NMR spectrum analysis software for metabolomics studies

Computational Chemistry & Drug Discovery

• Molecular Modeling - Molecular mechanics & electronic structure calculation software
• Virtual Docking - software for binding studies of small molecules to protein sturctures
• ADME - and toxicology predictor software

Material Science

• Molecular Modeling - electronic structure calculation software
• Glass property information system - with more than 1,000,000 numerical values of experimentally determined properties of more than 286,000 glass compositions.

Mathematics & Engineering

• Algebraic software - in an integrated and open environment, for symbolic and numeric computing
• Multi-engineering simulation - Model-Based Design software for dynamic systems.
• Statistical software - for exploratory data analysis, statistical modeling, design of experiments, time series forecasting, quality improvement and Six Sigma
• Data visualization software - with live data-driven graphics, spot trends, clusters, patterns or outliers

Data Acquisition

• Vibrational Spectrum Analysers - PDA based systems for vibrational analysis
• PDA Data logging - PDA based A/D data loggers with GPS
• Wireless data acquisition - blue tooth enabled data acquisition
• Bluetooth serial interfaces for 'wire free' laboratory instrumentation

and even more...