Recent development and application of constant pH molecular dynamics
Solution pH is a critical environmental factor for chemical and biological processes. Over the
last decade, significant efforts have been made in the development of constant pH molecular …
last decade, significant efforts have been made in the development of constant pH molecular …
Responsive self-assemblies based on fatty acids
Fatty acids are anionic surfactants under their deprotonated forms. They are surfactants with
both biodegrability and low toxicity. Fatty acid molecules can self-assemble under various …
both biodegrability and low toxicity. Fatty acid molecules can self-assemble under various …
pH-responsive self-assembly of polysaccharide through a rugged energy landscape
Self-assembling polysaccharides can form complex networks with structures and properties
highly dependent on the sequence of triggering cues. Controlling the emergence of such …
highly dependent on the sequence of triggering cues. Controlling the emergence of such …
Dynamic protonation dramatically affects the membrane permeability of drug-like molecules
Permeability (P m) across biological membranes is of fundamental importance and a key
factor in drug absorption, distribution, and development. Although the majority of drugs will …
factor in drug absorption, distribution, and development. Although the majority of drugs will …
Decontamination of water co-polluted by copper, toluene and tetrahydrofuran using lauric acid
Co-contamination by organic solvents (eg, toluene and tetrahydrofuran) and metal ions (eg,
Cu2+) is common in industrial wastewater and in industrial sites. This manuscript describes …
Cu2+) is common in industrial wastewater and in industrial sites. This manuscript describes …
[HTML][HTML] Experimental and simulation-based characterization of surfactant adsorption layers at fluid interfaces
Adsorption of surfactants to fluid interfaces occurs in numerous technological and daily-life
contexts. The coverage at the interface and other properties of the formed adsorption layers …
contexts. The coverage at the interface and other properties of the formed adsorption layers …
[HTML][HTML] A guide to the continuous constant pH molecular dynamics methods in Amber and CHARMM [Article v1. 0]
Like temperature and pressure, solution pH is an important environmental variable in
biomolecular simulations. Virtually all proteins depend on pH to maintain their structure and …
biomolecular simulations. Virtually all proteins depend on pH to maintain their structure and …
The Importance of Membrane Defects Lessons from Simulations
Conspectus The defects and pores within lipid membranes are scientifically interesting and
have a number of biological applications. Although lipid bilayers are extremely thin …
have a number of biological applications. Although lipid bilayers are extremely thin …
Interactions of surfactants with the bacterial cell wall and inner membrane: Revealing the link between aggregation and antimicrobial activity
Surfactants with their intrinsic ability to solubilize lipid membranes are widely used as
antibacterial agents, and their interactions with the bacterial cell envelope are complicated …
antibacterial agents, and their interactions with the bacterial cell envelope are complicated …
Oleic acid phase behavior from molecular dynamics simulations
Fatty acid aggregation is important for a number of diverse applications: from origins of life
research to industrial applications to health and disease. Experiments have characterized …
research to industrial applications to health and disease. Experiments have characterized …