68 citations · 167 across the 6 of their papers we have counts for
7 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 (…
The Functional Role of the Hemoglobin-Water Interface
Markus Meuwly, Martin Karplus
The interface between hemoglobin (Hb) and its environment, in particular water, is of great physiological relevance. Here, results from {\it in vitro}, {\it in vivo}, and computati…
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…
Importance of Metastable States in the Free Energy Landscapes of Polypeptide Chains
Stefan Auer, Mark A. Miller, Sergei V. Krivov +3
We show that the interplay between excluded volume effects, hydrophobicity, and hydrogen bonding of a tube-like representation of a polypeptide chain gives rise to free energy land…
Bayesian estimates of free energies from nonequilibrium work data in the presence of instrument noise
Paul Maragakis, Felix Ritort, Carlos Bustamante +2
The Jarzynski equality and the fluctuation theorem relate equilibrium free energy differences to non-equilibrium measurements of the work. These relations extend to single-molecule…
Optimal estimates of free energies from multi-state nonequilibrium work data
Paul Maragakis, Martin Spichty, Martin Karplus
We derive the optimal estimates of the free energies of an arbitrary number of thermodynamic states from nonequilibrium work measurements; the work data are collected from forward…