7 papers
Investigating causality between principal components in protein dynamics
Debarshi Banerjee, Ali Hassanali, Alessandro Laio
Principal component analysis (PCA) is widely used to characterize collective protein motions from molecular dynamics (MD) simulations. While PCA identifies the dominant modes of st…
Machine learning the non-radiative decay modes in photochemical processes
Debarshi Banerjee, Gonzalo DÃaz Mirón, Alex Rodriguez +1
Non-radiative decay in photoexcited molecular systems is driven by nuclear motion toward conical intersections (CIs), where electronic states become degenerate and nonadiabatic tra…
Causality in Liquid Water as a Hallmark of Emergent Glassy Dynamics
Leon Huet, Vittorio Del Tatto, Debarshi Banerjee +2
In molecular liquids such as water, time-delayed influences between microscopic or mesoscopic variables are typically probed using time-correlation functions, which are symmetric u…
Investigating the Role of pH and Counterions in the Intrinsic Fluorescence of Solid-State L-Lysine
Marta Monti, Luca Cimmino, Gonzalo DÃaz Mirón +6
There is currently a growing interest in understanding the origins of intrinsic fluorescence as a way to design non-invasive probes for biophysical processes. In this regard, under…
Deconstructing the Origins of Interfacial Catalysis: Why Electric Fields are Inseparable from Solvation
Solana Di Pino, Debarshi Banerjee, Marta Monti +3
In the last decade, there has been a surge of experiments showing that certain chemical reactions undergo an enormous boost when taken from bulk aqueous conditions to microdroplet…
Towards a robust approach to infer causality in molecular systems satisfying detailed balance
Vittorio Del Tatto, Debarshi Banerjee, Ali Hassanali +1
The ability to distinguish between correlation and causation of variables in molecular systems remains an interesting and open area of investigation. In this work, we probe causali…