Established in the Winter of 2012, the Notre Dame Computer Aided Molecular Design (CAMD) Core Facility aims to provide a full range of computational support, from atomistic modeling to assistance in proposal writing, for drug discovery and related areas to all groups on campus.
CAMD computational scientists have extensive expertise in virtual screening for inhibitor design, including docking, scoring, MM/ PBSA, library selection and similarity search.
CAMD expertise in molecular dynamics extends from standard MD to advanced methods, such as Long Timestep Molecular Dynamics (LTMD), Free Energy Perturbation, and Nudged Elastic Band simulations.
CAMD expertise in electronic structure calculations encompasses density functional theory (DFT), correlated quantum mechanics (QM) and hybrid quantum/classical calculations (QM/MM).
In addition to utilizing existing methodology, CAMD is actively developing new methods, such as Q2MM and Ensemble Rescoring.
ADME/Tox and QSAR
CAMD expertise extends to pharmakokinetics and predictive modeling, encompassing quantitative structure-activity relationships (QSAR), cheminformatics, library and ligand-based design, and network analysis.
"The virtual screening capabilities of the Computer Aided Design Core have been instrumental to my project developing novel insecticides against vectors of human disease. Guille Estiu’s expertise, in particular, has been essential for our rapid progress."
- Prof. Mary Ann McDowell
Department of Biological Science
LET US HELP
Expand your research capabilities by adding a computer-aided molecular design component. Contact us at firstname.lastname@example.org to get started!