155 citations · 650 across the 44 of their papers we have counts for
7 papers · 1 filter
Data-Driven Discovery of the Origins of UV Absorption in Alpha-3C Protein
Germaine Neza Hozana, Gonzalo Díaz Mirón, Ali Hassanali
Over the last decade, there has been a growing body of experimental work showing that proteins devoid of aromatic and conjugated groups can absorb light in the near-UV beyond 300 n…
Trajectory Surface Hopping with Tight Binding Density Functional Theory applied to Molecular Motors
Gonzalo Díaz Mirón, Carlos R. Lien-Medrano, Debarshi Banerjee +5
Non-adiabatic molecular dynamics (NAMD) has become an essential computational technique for studying the photophysical relaxation of molecular systems after light absorption. These…
The Joint Solvation Interaction
Ali Hassanali, Colin K. Egan
The solvent-induced interactions (SII) between flexible solutes can be separated into two distinct components: the solvation-induced conformational effect, and the joint solvation…
Evidence of ferroelectric features in low-density supercooled water from ab initio deep neural-network simulations
Cesare Malosso, Natalia Manko, Maria Grazia Izzo +2
Over the last decade, an increasing body of evidence has emerged, supporting the existence of a metastable liquid-liquid critical point in supercooled water, whereby two distinct l…
Aqueous Solution Chemistry In Silico and the Role of Data Driven Approaches
Debarshi Banerjee, Khatereh Azizi, Colin K. Egan +14
The use of computer simulations to study the properties of aqueous systems is, today more than ever, an active area of research. In this context, during the last decade there has b…
Beyond Local Structures In Critical Supercooled Water Through Unsupervised Learning
Edward Danquah Donkor, Adu Offei-Danso, Alex Rodriguez +2
The presence of a second critical point in water has been a topic of intense investigation for the last few decades. The molecular origins underlying this phenomenon are typically…
Exploring the Mechanisms Behind Non Aromatic Fluorescence with Density Functional Tight Binding Method
Gonzalo Díaz Mirón, Carlos R. Lien-Medrano, Debarshi Banerjee +4
Recent experimental findings reveal non-conventional fluorescence emission in biological systems devoid of conjugated bonds or aromatic compounds, termed \textit{Non-Aromatic Fluor…