CONFLEX CONFLEX - A program able to search the conformational space of a flexible molecule to find every optimal structure
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chemical drug discovery drug discovery chemical engineering conformation search

CONFLEX Description

CONFLEX - A program able to search the conformational space of a flexible molecule to find every optimal structure Unique to CONFLEX is its capability to completely search the conformational space of a flexible molecule to find every optimal structure of chemically significant conformers. CONFLEX, unlike other geometry optimization applications, does not determine only locally-optimized structures that depend on an initial structure input by the user.Utilizing several unique strategies, CONFLEX can exhaustively search conformational space to identify the most stable structures:· Downstream/reservoir-filling· A variable search limit· Three modes of perturbation (unique corner flap, edge flip, and stepwise rotation)· Pre-checkCONFLEX calculation results can be output in a variety of formats permitting their use in applications for ab-initio calculations or visualization applications such as BARISTA.Here are some key features of "CONFLEX":· Exhaustive conformation searches· Fast and highly accurate· Handles large molecules· Parallel computing option· Available as stand-alone engine or with BARISTA interface· Affordable licensing plans.Requirements:· Redhat Linux 7.1 & up· 1.0 GHz Processor & up· 40 GB Disk Space· Memory 256MB minimumLimitations:· You have to send an e-mail in order to receive a 30 days trial period licence. What's New in This Release: · Crystal packing of conformers · Replace amino acid residues · Solvent Effect · CONFLEX can now calculate the energy using the Generalized Born solvent model (GB/SA). · Force Field options · Quasi-Interaction · Users can add the quasi-interaction effect to the force field. Users can also include additional restraints to specify the structural information. · Point Charge · Users can define the point charge on each atom. For Gaussian users, one can apply the partial charge calculated by Gaussian, and estimate the electrostatic interactions. · Structure Optimization options · Switch between FAST and PRECISE Structure Optimization · Convergence and Iteration · Users can specify the convergence criteria and iteration count for each optimization method. · Conformation Search Option · CONFLEX recognizes the R/S configurations of chiral atoms and E/Z of double bonds. Users can now add your own absolute configuration of atoms. · Peptide Bond Option · CONFLEX recognizes the rotatable bonds and add these to the stepwise rotation list. Users can exclude the peptide bonds(CO-NH), phi-psi bonds (CONH-Ca- CONH) or side chain bonds from a stepwise rotation list. · Normal Mode Dynamics Analysis · By combining multiple vibrational mode, CONFLEX analyzes molecular dynamics. This enables users to analyze a reaction or folding path etc.

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