Mixed quantum mechanical/molecular mechanical molecular dynamics simulations of biological systems in ground and electronically excited states

E Brunk, U Rothlisberger - Chemical reviews, 2015 - ACS Publications
The quantum nature of electrons and nuclei is manifested in countless biological events
including the rearrangements of electrons in biochemical reactions, electron and proton …

Copper homeostasis and neurodegenerative disorders (Alzheimer's, prion, and Parkinson's diseases and amyotrophic lateral sclerosis)

E Gaggelli, H Kozlowski, D Valensin… - Chemical …, 2006 - ACS Publications
Copper is too redox active to exist in an unbound form in the cell without causing oxidative
damage: an upper limit of 10-18 M for the free concentration of Cu (II) in unstressed cells has …

Intrinsically Disordered Proteins in Human Diseases: Introducing the D2 Concept

VN Uversky, CJ Oldfield, AK Dunker - Annu. Rev. Biophys., 2008 - annualreviews.org
Intrinsically disordered proteins (IDPs) lack stable tertiary and/or secondary structures under
physiological conditions in vitro. They are highly abundant in nature and their functional …

Trace elements in human physiology and pathology. Copper

H Tapiero, DM Townsend, KD Tew - Biomedicine & pharmacotherapy, 2003 - Elsevier
Copper is a trace element, important for the function of many cellular enzymes. Copper ions
can adopt distinct redox states oxidized Cu (II) or reduced (I), allowing the metal to play a …

Conformational constraints for amyloid fibrillation: the importance of being unfolded

VN Uversky, AL Fink - Biochimica et Biophysica Acta (BBA)-Proteins and …, 2004 - Elsevier
Recent reports give strong support to the idea that amyloid fibril formation and the
subsequent development of protein deposition diseases originate from conformational …

Physiology of the prion protein

R Linden, VR Martins, MAM Prado… - Physiological …, 2008 - journals.physiology.org
Prion diseases are transmissible spongiform encephalopathies (TSEs), attributed to
conformational conversion of the cellular prion protein (PrPC) into an abnormal conformer …

Copper binding to the amyloid-β (Aβ) peptide associated with Alzheimer's disease: folding, coordination geometry, pH dependence, stoichiometry, and affinity of Aβ-(1 …

CD Syme, RC Nadal, SEJ Rigby, JH Viles - Journal of Biological Chemistry, 2004 - ASBMB
There is now direct evidence that copper is bound to amyloid-β peptide (Aβ) in senile plaque
of Alzheimer's disease. Copper is also linked with the neurotoxicity of Aβ and free radical …

Interaction of α-synuclein with divalent metal ions reveals key differences: A link between structure, binding specificity and fibrillation enhancement

A Binolfi, RM Rasia, CW Bertoncini… - Journal of the …, 2006 - ACS Publications
The aggregation of α-synuclein (AS) is characteristic of Parkinson's disease and other
neurodegenerative synucleinopathies. Interactions with metal ions affect dramatically the …

[PDF][PDF] Evolutionary rate heterogeneity in proteins with long disordered regions.

CJ Brown, S Takayama, AM Campen… - Journal of molecular …, 2002 - researchgate.net
The dominant view in protein science is that a three-dimensional 3-D) structure is a
prerequisite for protein function. In contrast to this dominant view, there are many …

Structural characterization of copper (II) binding to α-synuclein: Insights into the bioinorganic chemistry of Parkinson's disease

RM Rasia, CW Bertoncini, D Marsh… - Proceedings of the …, 2005 - National Acad Sciences
The aggregation of α-synuclein (AS) is characteristic of Parkinson's disease and other
neurodegenerative synucleinopathies. We demonstrate here that Cu (II) ions are effective in …