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 …

Metals in neurobiology: probing their chemistry and biology with molecular imaging

EL Que, DW Domaille, CJ Chang - Chemical reviews, 2008 - ACS Publications
The brain is a singular organ of unique biological complexity that serves as the command
center for cognitive and motor function. As such, this specialized system also possesses a …

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 …

Copper, zinc and iron in neurodegenerative diseases (Alzheimer's, Parkinson's and prion diseases)

H Kozlowski, M Luczkowski, M Remelli… - Coordination Chemistry …, 2012 - Elsevier
The basic role of metal ions including copper, zinc and iron in neurological pathologies is
generally accepted. The relationship between the development of disease and particular …

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 …

Metal ions and amyloid fiber formation in neurodegenerative diseases. Copper, zinc and iron in Alzheimer's, Parkinson's and prion diseases

JH Viles - Coordination Chemistry Reviews, 2012 - Elsevier
There are a group of diseases associated with protein misfolding and accumulation into
amyloid fibers. Many of these diseases have a major impact on human health, in particular …

Copper, iron, and zinc ions homeostasis and their role in neurodegenerative disorders (metal uptake, transport, distribution and regulation)

H Kozlowski, A Janicka-Klos, J Brasun… - Coordination Chemistry …, 2009 - Elsevier
Metal ions, especially with high chemical activity (eg redox-active Cu and Fe) must be
carefully managed in biological systems. The “uncontrolled” activity, eg catalysis of Fenton …

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 …

Functional anthology of intrinsic disorder. 3. Ligands, post-translational modifications, and diseases associated with intrinsically disordered proteins

H Xie, S Vucetic, LM Iakoucheva… - Journal of proteome …, 2007 - ACS Publications
Currently, the understanding of the relationships between function, amino acid sequence,
and protein structure continues to represent one of the major challenges of the modern …