Computational Resources
Computation facilities: Numerous software suites exist to faciltate chemical studies. Programs can be made available for faculty, staff, and students for research purposes or class. Descriptions and modes of access are listed below.
ChemDraw
ChemDraw is a molecule editing program that allows for chemical drawings, quick structure searches, and organization of molecular reactions and properties. A full description of software cabilibities can be found here.
Access is via an annual software license, and software is downloaded directly from PerkinElmer.
Faculty point of contact: Prof. Jim Devery / Individual point of contact: see instructor or research advisor.
Gaussian
The department maintains workstations that host computational software for Gaussian. This can be accessed on any personal device through point of contact: Luke Landry
Gaussian software can also be downloaded directly through point of contact: Prof. Pengfei Li
MOE (Molecular Operating Environment)
MOE is a drug discovery software that integrates computer-aided molecular design for small molecules and biological therapeutics. A full description of software cabilibities can be found here.
Access to software (educational) is done directly through MOE via the following process. Instructor should add MOE by CGS to syllabus, submit (email) syllabus to CGS, and request specific number of educational licenses and for what time period (which semester). This provides semester-long educational licenses available for in-class use. Research access is via point of contact.
Faculty/graduate student point of contact: Prof. Daniel Becker
CCDC (Cambridge Crystallographic Data Centre)
CCDC software (Mercury, Gold, etc.) includes structural chemistry data for research and development. A full description of software cabilibities can be found here.
Access to the software is provided by the university, and maintained by the Loyola University Library. Instructions for access can be found via their site here.
EndNote
Endnote is a reference management tool and citation manager that facilitiates organization of your writing. A full description of software cabilibities can be found here.
Access to the software is provided by the university, and maintained by ITS. Instructions for access can be found via their site here.
Scifinder/Reaxys
Scifinder and Reaxys allow the search of literature for molecular compounds via structure, name, or identifiers for the quick access of synethetic pathways and characterization.
Access to the software is provided by the university, and maintained by the Loyola University Library. Instructions for access can be found via their site for Scifinder (here) and Reaxys (here).
Other (non-maintained) resources (use institutional email, if required):
- CCP4 (Collaborative Computational Project Number 4, a comprehensive collection of software for structural biology)
- Coot (a macromolecular model building suitable for protein modelling using X-ray data)
- Mathematica (powerful global computing environment)
- Phenix (comprehensive software package for macromolecular structure determination)
- UCSF Chimera (an extensible molecular modeling system)
- VMD (Visual Molecular Dynamics, a molecular visualization program)
*Additional programs may be available to individual members of departmental research groups
Examples include: Kaleidagraph, MacVector, Kintek Explorer, Prism, Pymol
Computation facilities: Numerous software suites exist to faciltate chemical studies. Programs can be made available for faculty, staff, and students for research purposes or class. Descriptions and modes of access are listed below.
ChemDraw
ChemDraw is a molecule editing program that allows for chemical drawings, quick structure searches, and organization of molecular reactions and properties. A full description of software cabilibities can be found here.
Access is via an annual software license, and software is downloaded directly from PerkinElmer.
Faculty point of contact: Prof. Jim Devery / Individual point of contact: see instructor or research advisor.
Gaussian
The department maintains workstations that host computational software for Gaussian. This can be accessed on any personal device through point of contact: Luke Landry
Gaussian software can also be downloaded directly through point of contact: Prof. Pengfei Li
MOE (Molecular Operating Environment)
MOE is a drug discovery software that integrates computer-aided molecular design for small molecules and biological therapeutics. A full description of software cabilibities can be found here.
Access to software (educational) is done directly through MOE via the following process. Instructor should add MOE by CGS to syllabus, submit (email) syllabus to CGS, and request specific number of educational licenses and for what time period (which semester). This provides semester-long educational licenses available for in-class use. Research access is via point of contact.
Faculty/graduate student point of contact: Prof. Daniel Becker
CCDC (Cambridge Crystallographic Data Centre)
CCDC software (Mercury, Gold, etc.) includes structural chemistry data for research and development. A full description of software cabilibities can be found here.
Access to the software is provided by the university, and maintained by the Loyola University Library. Instructions for access can be found via their site here.
EndNote
Endnote is a reference management tool and citation manager that facilitiates organization of your writing. A full description of software cabilibities can be found here.
Access to the software is provided by the university, and maintained by ITS. Instructions for access can be found via their site here.
Scifinder/Reaxys
Scifinder and Reaxys allow the search of literature for molecular compounds via structure, name, or identifiers for the quick access of synethetic pathways and characterization.
Access to the software is provided by the university, and maintained by the Loyola University Library. Instructions for access can be found via their site for Scifinder (here) and Reaxys (here).
Other (non-maintained) resources (use institutional email, if required):
- CCP4 (Collaborative Computational Project Number 4, a comprehensive collection of software for structural biology)
- Coot (a macromolecular model building suitable for protein modelling using X-ray data)
- Mathematica (powerful global computing environment)
- Phenix (comprehensive software package for macromolecular structure determination)
- UCSF Chimera (an extensible molecular modeling system)
- VMD (Visual Molecular Dynamics, a molecular visualization program)
*Additional programs may be available to individual members of departmental research groups
Examples include: Kaleidagraph, MacVector, Kintek Explorer, Prism, Pymol