CONFLEX Corporation provides conformation search and analysis software for examining the conformational space of small and large molecules. Identifying these conformers helps researchers in the selection of better quality leads during the discovery process. CONFLEX also includes algorithms for predicting IR, NMR, CD, and UV-Vis spectra.
CONFLEX also develops and licenses the CONFLEX Interface, a visualization and analysis platform especially designed for analysing CONFLEX outputs, e.g. conformational analyses, spectra output, and crystal packing, spectra, etc.
CONFLEX software products provide meaningful answers to both the expert computational chemist as well as the experimental and medicinal chemist investigating the role of molecular conformation. Designed for chemists by chemists, CONFLEX products exhibit high-accuracy, intuitive interfaces, and powerful command-line operation for interfacing with other modeling packages.
CONFLEX optimizes the structure of multiple starting structures generated by the rotation of bonds in the chain and the flap and flip of atoms in the ring. In this way, it explores the conformational space of the flexible molecule and finds the optimized structures of chemically important conformational isomers without exception.
Until now, geometry optimization programs have only been able to find a local optimized structure that depends on the initial structure entered by the user. Even the most stable structure was difficult to identify. CONFLEX is a conformation generation program that solves these problems.
The CONFLEX Interface is a graphical user interface for submitting CONFLEX calculations and analyzing the results. It has the following main functions
- Open molecular files and display molecular structures
- Open result files and display structures, spectra, etc.
- Submit jobs to calculation programs installed locally or on a server
- Observation of interatomic distances, angles, etc.
- Display molecular surfaces and orbitals using quantum mechanical calculation data
In recent years, with the rapid development and widespread use of quantum chemistry and electronic computers, computer simulation methods of chemical research, or computational chemistry, have become widely used as an inexpensive, fast, and safe method of chemical research.
However, mastering the use of computational chemistry programs requires an element of skill and craftsmanship, and it is difficult to master and derive many effective results within a limited amount of research time.
In addition, the way of using these programs and the way of looking at the calculation results require different considerations in different fields such as materials and life sciences.
We provide support services for those who are considering using computational chemistry but do not know how to use it, and for those who are using it for the time being but do not have the skills to solve problems that may occur during calculations. We will provide support services to help you master computational chemistry.
Contract calculation services
In our contracted computational service, we use the CONFLEX method, which is based on our proprietary sequence-based conformation creation algorithm and a parallel computation system, to perform the conformation search. We thoroughly investigate the possible conformational isomers and identify the most stable conformation. In addition, we use ab initio calculations to predict the physical properties required by the customer for each of the explored isomers.