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Molecular Modeling for the Undergraduate Chemistry Curriculum

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Spartan Student Edition provides affordable molecular modeling software and modern computational methods to explore general, organic, physical, and inorganic chemistry topics in undergraduate chemistry.

 

A targeted subset of features provides a highly flexible and

functional interface with a streamlined set of computational

models including MMFF (molecular mechanics), PM3

(semi-empirical), Hartree Fock, B3LYP, EDF2 and ωB97X-D

(density functional theory), MP2 and T1. Available

licensing for schools, or as student purchases,

this application is an ideal tool for both utilizing

molecular modeling in the undergraduate curriculum

and introducing future chemists to molecular modeling

and computational chemistry.

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​​Spartan Student Edition supports chemistry education! With 3D molecule builders including organic, inorganic, peptide and nucleotide as well as a fully integrated 2D sketching environment, students can easily build almost any molecule or system. Computational models allow for elucidation of structure, properties, and energies. Tools for constructing and isolating transition states allow for exploration of reactions and reaction sequences. Energy profile calculations allow for exploration of explicit conformational flexibility, and the Equilibrium Conformer and Conformer Distribution tasks enable full conformational analysis (using MMFF) for flexible molecules.

 

Seamlessly interface the PDB (Protein Data Bank) to access published protein and nucleic acid structures via PDB-ID. Additional seamless web-based connections to the NMR Shift DB and the NIST Chemistry WebBook allow for calculated NMR and IR spectra to be compared with experimental spectra.

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Discover why more than a thousand colleges and universities worldwide have made Spartan a part of their chemistry curriculum. Contact us for a demo license today (faculty only).