Hydrophobic effects and modeling of biophysical aqueous solution interfaces

LR Pratt, A Pohorille - Chemical Reviews, 2002 - ACS Publications
As hydration contributions to stability of macromolecular assemblies in aqueous solution,
hydrophobic effects are virtually universally acknowledged. Hydrophobic effects are widely …

Membrane simulations: bigger and better?

LR Forrest, MSP Sansom - Current opinion in structural biology, 2000 - Elsevier
Molecular dynamics simulations of biological membranes have come of age. Simulations of
pure lipid bilayers are extending our understanding of both optimal simulation procedures …

Molecular dynamics simulations of pentapeptides at interfaces: salt bridge and cation− π interactions

MP Aliste, JL MacCallum, DP Tieleman - Biochemistry, 2003 - ACS Publications
Peptide− membrane interactions are important for understanding the binding, partitioning,
and folding of membrane proteins; the activity of antimicrobial and fusion peptides; and a …

[HTML][HTML] Inhibition of malaria parasite blood stages by tyrocidines, membrane-active cyclic peptide antibiotics from Bacillus brevis

M Rautenbach, NM Vlok, M Stander… - Biochimica et Biophysica …, 2007 - Elsevier
Tyrothricin, a complex mixture of antibiotic peptides from Bacillus brevis, was reported in
1944 to have antimalarial activity rivalling that of quinine in chickens infected with …

Molecular dynamics simulations of the interactions of kinin peptides with an anionic POPG bilayer

M Manna, C Mukhopadhyay - Langmuir, 2011 - ACS Publications
We have performed molecular dynamics simulations of peptide hormone bradykinin (BK)
and its fragment des-Arg9-BK in the presence of an anionic lipid bilayer, with an aim toward …

Anti-listerial activity and structure–activity relationships of the six major tyrocidines, cyclic decapeptides from Bacillus aneurinolyticus

BM Spathelf, M Rautenbach - Bioorganic & medicinal chemistry, 2009 - Elsevier
Six major tyrocidines, purified from the antibiotic tyrothricin complex produced by Bacillus
aneurinolyticus, showed significant lytic and growth inhibitory activity towards the Gram+ …

Alzheimer's disease: halothane induces Aβ peptide to oligomeric form—solution NMR studies

PK Mandal, JW Pettegrew, DW McKeag… - Neurochemical …, 2006 - Springer
Alzheimer's disease (AD) is a significant contributor to cognitive decline and is responsible
for about half of the cases of dementia in later life. Although exact etiology of AD is not …

Molecular dynamics simulations predict a tilted orientation for the helical region of dynorphin A (1–17) in dimyristoylphosphatidylcholine bilayers

R Sankararamakrishnan, H Weinstein - Biophysical Journal, 2000 - cell.com
The structural properties of the endogenous opioid peptide dynorphin A (1–17)(DynA), a
potential analgesic, were studied with molecular dynamics simulations in …

Modeling of supramolecular biopolymers: Leading the in silico revolution of tissue engineering and nanomedicine

F Fontana, F Gelain - Nanotechnology Reviews, 2022 - degruyter.com
The field of tissue engineering is poised to be positively influenced by the advent of
supramolecular biopolymers, because of their promising tailorability coming from the bottom …

The coupling of the electrostatic potential with the transport and adsorption mechanisms in ion‐exchange chromatography systems: Theory and experiments

AI Liapis, BA Grimes - Journal of separation science, 2005 - Wiley Online Library
The coupling of the constitutive expression for the electrostatic potential as specified through
Poisson's equation together with the constitutive equations for the mechanisms of …