Classical electrostatics for biomolecular simulations
Classical atomistic simulations, also known as molecular mechanics simulations, use simple
potential-energy functions to model molecular systems at the atomic level. In this …
potential-energy functions to model molecular systems at the atomic level. In this …
Biomolecular electrostatics and solvation: a computational perspective
An understanding of molecular interactions is essential for insight into biological systems at
the molecular scale. Among the various components of molecular interactions, electrostatics …
the molecular scale. Among the various components of molecular interactions, electrostatics …
Phase Variable O Antigen Biosynthetic Genes Control Expression of the Major Protective Antigen and Bacteriophage Receptor in Vibrio cholerae O1
The Vibrio cholerae lipopolysaccharide O1 antigen is a major target of bacteriophages and
the human immune system and is of critical importance for vaccine design. We used an O1 …
the human immune system and is of critical importance for vaccine design. We used an O1 …
Genetic and biochemical strategies for regulation of L-ascorbic acid biosynthesis in plants through the L-galactose pathway
Vitamin C (L-ascorbic acid, AsA) is an essential compound with pleiotropic functions in many
organisms. Since its isolation in the last century, AsA has attracted the attention of the …
organisms. Since its isolation in the last century, AsA has attracted the attention of the …
Modeling structural coordination and ligand binding in zinc proteins with a polarizable potential
As the second most abundant cation in the human body, zinc is vital for the structures and
functions of many proteins. Zinc-containing matrix metalloproteinases (MMPs) have been …
functions of many proteins. Zinc-containing matrix metalloproteinases (MMPs) have been …
Advanced glycation end-products disrupt brain microvascular endothelial cell barrier: The role of mitochondria and oxidative stress
A Dobi, S Rosanaly, A Devin, P Baret, O Meilhac… - Microvascular …, 2021 - Elsevier
During diabetes mellitus, advanced glycation end-products (AGEs) are major contributors to
the development of alterations in cerebral capillaries, leading to the disruption of the blood …
the development of alterations in cerebral capillaries, leading to the disruption of the blood …
A unique set of auxiliary metabolic genes found in an isolated cyanophage sheds new light on marine phage-host interactions
Cyanophages, viruses that infect cyanobacteria, are abundant and widely distributed in
aquatic ecosystems, playing important roles in regulating the abundance, activity, diversity …
aquatic ecosystems, playing important roles in regulating the abundance, activity, diversity …
Polarizable force fields for biomolecular modeling
This chapter focuses on the recent developments in different polarizable force fields. These
include atomic multipole optimized energetics for biomolecular applications (AMOEBA), sum …
include atomic multipole optimized energetics for biomolecular applications (AMOEBA), sum …
Hydroxamate, a key pharmacophore exhibiting a wide range of biological activities
S Bertrand, JJ Helesbeux, G Larcher… - Mini reviews in …, 2013 - ingentaconnect.com
Naturally occurring hydroxamic acid derivatives are biosynthesized by microorganisms
(siderophores) and plants (benzoxazinoids). Recent developments in drug discovery have …
(siderophores) and plants (benzoxazinoids). Recent developments in drug discovery have …
Structural and functional insights into phosphomannose isomerase: the role of zinc and catalytic residues
Phosphomannose isomerase (PMI) is a housekee** enzyme that is found in organisms
ranging from bacteria to fungi to mammals and is important for cell-wall synthesis, viability …
ranging from bacteria to fungi to mammals and is important for cell-wall synthesis, viability …