5 papers
Water Dynamics around T0 vs. R4 of Hemoglobin from Local Hydrophobicity Analysis
Seyedeh Maryam Salehi, Marco Pezzella, Adam Willard +2
The local hydration around tetrameric Hb in its T and R conformational substates is analyzed based on molecular dynamics simulations. Analysis of the local hydrophobicity (…
Genesis of Polyatomic Molecules in Dark Clouds: CO Formation on Cold Amorphous Solid Water
Meenu Upadhyay, Marco Pezzella, Markus Meuwly
Understanding the formation of molecules under conditions relevant to interstellar chemistry is fundamental to characterize the chemical evolution of the universe. Using reactive m…
Polarizable Multipolar Molecular Dynamics Using Distributed Point Charges
Mike Devereux, Marco Pezzella, Shampa Raghunathan +1
Distributed point charge models (DCM) and their minimal variants (MDCM) have been integrated with tools widely used for condensed-phase simulations, including a virial-based barost…
Water Dynamics Around Proteins: T- and R-States of Hemoglobin and Melittin
Marco Pezzella, Krystel El Hage, Michiel J. M. Niesen +4
The water dynamics, as characterized by the local hydrophobicity (LH), is investigated for tetrameric hemoglobin and dimeric melittin. For the T0 to R0 transition in Hb it is found…
Formation and Stabilization of Ground and Excited State Singlet O upon Recombination of P Oxygen on Amorphous Solid Water
Marco Pezzella, Debasish Koner, Markus Meuwly
The recombination dynamics of P oxygen atoms on cold amorphous solid water to form triplet and singlet molecular oxygen (O) is followed under conditions representative for…