7 citations · 18 across the 12 of their papers we have counts for
35 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 (…
Local Hydration Control and Functional Implications Through S-Nitrosylation of Proteins: Kirsten rat sarcoma virus (KRAS) and Hemoglobin (Hb)
Haydar Taylan Turan, Markus Meuwly
S-nitrosylation, the covalent addition of NO to the thiol side chain of cysteine, is an important post-transitional modification (PTM) that can affect the function of proteins. As…
Computational Vibrational Spectroscopy
Markus Meuwly
Vibrational spectroscopy is a powerful technique to characterize the near-equilibrium dynamics of molecules in the gas- and the condensed-phase. This contribution summarizes effort…
Photodissociation dynamics of N
Sarbani Patra, Juan Carlos San Vicente Veliz, Debasish Koner +2
The photodissociation dynamics of N excited from its ground to the first excited singlet and triplet states is investigated. Three dimensional potential en…
Atomistic Simulations for Reactions and Spectroscopy in the Era of Machine Learning -- Quo Vadis?
M. Meuwly
Atomistic simulations using accurate energy functions can provide molecular-level insight into functional motions of molecules in the gas- and in the condensed phase. Together with…
Solvent Effects on the Menshutkin Reaction
Haydar Taylan Turan, Sebastian Brickel, Markus Meuwly
The Menshutkin reaction is a methyl transfer reaction relevant in fields ranging from biochemistry to chemical synthesis. In the present work, energetics and solvent distributions…