2 papers
physics.chem-ph2020
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…
cond-mat.soft2017
Characterizing Hydration Properties Based on the Orientational Structure of Interfacial Water Molecules
Sucheol Shin, Adam P. Willard
In this manuscript, we present a general computational method for characterizing the molecular structure of liquid water interfaces as sampled from atomistic simulations. With this…