Electronic coarse graining enhances the predictive power of molecular simulation allowing challenges in water physics to be addressed. - Flaviu S. Cipcigan; Vlad P. Sokhan; Jason Crain; Glenn J. Martyna (J. Comput. Phys., 2016)

Accelerating Antimicrobial Discovery with Controllable Deep Generative Models and Molecular Dynamics. - Payel Das; Tom Sercu; Kahini Wadhawan; Inkit Padhi; Sebastian Gehrmann; Flaviu S. Cipcigan; Vijil Chenthamarakshan; Hendrik Strobelt; Cícero Nogueira dos Santos; Pin-Yu Chen; Yi Yan Yang; Jeremy Tan; et al. (CoRR, 2020)

Membrane Permeability in Cyclic Peptides is Modulated by Core Conformations. - Flaviu S. Cipcigan; Paul Smith; Jason Crain; Anders Hogner; Leonardo De Maria; Antonio Llinàs; Ekaterina Ratkova (J. Chem. Inf. Model., 2021)

Machine Guided Discovery of Novel Carbon Capture Solvents. - James L. McDonagh; Benjamin H. Wunsch; Stamatia Zavitsanou; Alexander Harrison; Bruce Elmegreen; Stacey Gifford; Theodore van Kessel; Flaviu S. Cipcigan (CoRR, 2023)