WHAT WE DO
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VIRTUAL SCREENING
CAMD computational scientists have extensive expertise in virtual screening for inhibitor design, including docking, scoring, MM/ PBSA, library selection and similarity search.
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MD SIMULATIONS
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.
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ELECTRONIC STRUCTURE
CAMD expertise in electronic structure calculations encompasses density functional theory (DFT), correlated quantum mechanics (QM) and hybrid quantum/classical calculations (QM/MM).
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METHOD DEVELOPMENT
In addition to utilizing existing methodology, CAMD is actively developing new methods, such as Q2MM and Ensemble Rescoring.
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ADME/Tox & QSAR
CAMD expertise extends to pharmakokinetics and predictive modeling, encompassing quantitative structure-activity relationships (QSAR), cheminformatics, library and ligand-based design, and network analysis.