Metal ions play significant roles in numerous fields including chemistry, geochemistry,
biochemistry, and materials science. With computational tools increasingly becoming …

Ischemic heart disease remains a leading cause of human mortality worldwide. One form of
ischemic heart disease is ischemia–reperfusion injury caused by the reintroduction of blood …

Abstract The Fifth Edition of the 'Guide to Receptors and Channels' is a compilation of the
major pharmacological targets divided into seven sections: G protein‐coupled receptors …

Abstract The Concise Guide to PHARMACOLOGY 2013/14 provides concise overviews of
the key properties of over 2000 human drug targets with their pharmacology, plus links to an …

The hydration free energy, structure, and dynamics of the zinc divalent cation are studied
using a polarizable force field in molecular dynamics simulations. Parameters for the Zn2+ …

Melanoma cells express high levels of CD73 that produce extracellular immunosuppressive
adenosine. Changes in the CD73 expression occur in response to tumor environmental …

Introduction: The overexpression of matrix metalloproteinase (MMP) plays an important role
in the context of tumor invasion and metastasis, and MMP-2 has been characterized as the …

Monomers and oligomers of the amyloid-β peptide aggregate to form the fibrils found in the
brains of Alzheimer's disease patients. These monomers and oligomers are largely …

Force fields are fundamental to molecular dynamics simulations. However, the
incompleteness of force field parameters has been a long-standing problem, especially for …

Myocardial ischemia-reperfusion (IR)(stunning) injury triggers changes in the proteome and
degradome of the heart. Here, we utilize quantitative proteomics and comprehensive …