Multiscale MD simulations of wild‐type and sickle hemoglobin aggregation

MO Olagunju, J Loschwitz, OO Olubiyi… - Proteins: Structure …, 2022 - Wiley Online Library
Sickle cell disease is a hemoglobinopathy resulting from a point mutation from glutamate to
valine at position six of the β‐globin chains of hemoglobin. This mutation gives rise to …

On the binding free energy and molecular origin of sickle cell hemoglobin aggregation

N Galamba, S Pipolo - The Journal of Physical Chemistry B, 2018 - ACS Publications
Protein aggregation is associated with various diseases, including Alzheimer and Parkinson
as well as sickle cell disease (SCD). From a molecular point of view, protein aggregation …

[PDF][PDF] MULTI-SCALE AND MULTI-PHYSICS MODELING OF SICKLE-CELL DISEASE-PART I MOLECULAR DYNAMICS SIMULATION

T Wu, XS Wang, H Ge, B Cohen - 2008 - researchgate.net
Sickle cell anemia is the first disease whose genetic cause was pinpointed at the DNA level
[7]. Sickle cell disease is caused by the switch of a single DNA base pair in the hemoglobin …

Molecular dynamics of hemoglobin reveals structural alterations and explains the interactions driving sickle cell fibrillation

D Maity, D Pal - The Journal of Physical Chemistry B, 2021 - ACS Publications
In sickle cell anemia, deoxyhemoglobin deforms RBCs by forming fibrils inside that
disintegrate on oxygenation. We studied 100 ns long all-atom molecular dynamics (MD) for …

Effect of T‐R conformational change on sickle‐cell hemoglobin interactions and aggregation

SM Vaiana, MA Rotter, A Emanuele… - Proteins: Structure …, 2005 - Wiley Online Library
We compare the role of a conformational switch and that of a point mutation in the
thermodynamic stability of a protein solution and in the consequent propensity toward …

On the nonaggregation of normal adult hemoglobin and the aggregation of sickle cell hemoglobin

N Galamba - The Journal of Physical Chemistry B, 2019 - ACS Publications
Sickle cell disease is a genetic disorder associated with a single mutation (Glu-β6→ Val-β6)
in the β chains of hemoglobin, causing the polymerization of deoxygenated sickle cell …

Free energy simulations of axial contacts in sickle‐cell hemoglobin

K Kuczera - Biopolymers, 1996 - Wiley Online Library
Molecular dynamics simulations have been used to investigate the thermodynamic stability
of axial contacts in sickle-cell hemoglobin (HbS). Free energy changes were evaluated for …

Modeling of Proteins and Their Interactions with Solvent

T Wu, XS Wang, B Cohen - Advances in Cell Mechanics, 2011 - Springer
Sickle cell anemia is the first disease whose cause was pinpointed at a genetic level.
Hydrophobic interaction is the main cause for sickle hemoglobin (hemoglobin S) sticking to …

Sickle Cell Hemoglobin Drugged with Cyclic Peptides is Aggregation Incompetent

N Galamba - 2024 - chemrxiv.org
Sickle cell disease is a monogenic blood disorder associated with a mutation in the HBB
gene encoding for the β-globin of normal adult hemoglobin (HbA). This mutation transcribes …

The role of pH on instability and aggregation of sickle hemoglobin solutions

M Manno, PL San Biagio… - … : Structure, Function, and …, 2004 - Wiley Online Library
Understanding the physical basis of protein aggregation covers strong physical and
biomedical interests. Sickle hemoglobin (HbS) is a point‐mutant form of normal human adult …