WHAT WE DO
VIRTUAL SCREENING
CAMD computational scientists have extensive expertise in virtual screening for inhibitor design, including docking, scoring, MM/ PBSA, library selection and similarity search.
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.
ELECTRONIC STRUCTURE
CAMD expertise in electronic structure calculations encompasses density functional theory (DFT), correlated quantum mechanics (QM) and hybrid quantum/classical calculations (QM/MM).
METHOD DEVELOPMENT
In addition to utilizing existing methodology, CAMD is actively developing new methods, such as Q2MM and Ensemble Rescoring.
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.