chemistry software

The money will be put towards the purchase of personal computers for running chemistry software applications.

The commercial and scientific benefits of using computational chemistry software in drug design is recognised by the leading pharmaceutical industries.

Cherwell Scientific's list of chemistry software shows a strong commitment to scientific productivity and innovation.

In return, Clarke provides Fujitsu with the computational chemistry software.

He has also written Java Swing libraries while working at Sun, and worked on computational chemistry software for Pfizer in 2001.

NWChem is an ab initio computational chemistry software package which also includes quantum chemical and molecular dynamics functionality.

The TIP4P model, first published in 1983, is widely implemented in computational chemistry software packages and often used for the simulation of biomolecular systems.

Ghemical is a computational chemistry software package written in C++ and released under the GNU General Public License.

HSC Sim is a process simulator based on the HSC Chemistry software and databases.

SimBioSys (short for Simulated Biomolecular Systems) is a Toronto based chemistry software company focusing on structure based drug discovery and retrosynthetic analysis tools.

MPQC (Massively Parallel Quantum Chemistry) is an ab initio computational chemistry software program.

COLUMBUS is a computational chemistry software suite for calculating ab initio molecular electronic structures, designed as a collection of individual programs communicating through files.

GAMESS is a computational chemistry software program and stands for General Atomic and Molecular Electronic Structure System.

Cresset Biomolecular Discovery Ltd is a chemistry software company formed in 2002, specializing in virtual screening technology used in computational chemistry and medicinal chemistry.

TeraChem is the first computational chemistry software program written completely from scratch to benefit from the new streaming processors such as Graphics Processing Units (GPUs).

AIMAll is a multiplatform, quantum chemistry software package whose primary purpose is to perform Atoms in Molecules (AIM) analyses.

Together with the rise in popularity of DFT over the last decade, ADF has become a popular computational chemistry software package used in the industrial and academic research.

TRIPOS' central computational chemistry software program is SYBYL, a comprehensive, integrated suite of tools for computer-aided molecular design, analysis, prediction, and visualisation.

"For developing a computational chemistry software package for applications development, by integrating fundamental algorithm research, novel ideas in computer science, and scalability, while delivering unprecedented modeling capabilities for chemistry applications."

The complementary strengths and innovations from both sides of the company have resulted in a complete suite of computational chemistry software packages being available from one supplier across the biological and materials research and development areas.

Some quantum chemistry software uses sets of Slater-type functions (STF) analogous to Slater type orbitals, but with variable exponents chosen to minimize the total molecular energy (rather than by Slater's rules as above).

EMSL provides researchers around the world with integrated capabilities in oxide and mineral interface chemistry, high-performance computing and computational chemistry software, mass spectrometry, high-field magnetic resonance, and subsurface flow and transport.