Atomistic simulations of pH-dependent self-assembly of micelle and bilayer from fatty acids

Charge-leveling and proper treatment of long-range electrostatics in all-atom molecular dynamics at constant pH

(2012) Jason A. Wallace et al.   JOURNAL OF CHEMICAL PHYSICS

Unraveling a Trap-and-Trigger Mechanism in the pH-Sensitive Self-Assembly of Spider Silk Proteins

(2012) Jason A. Wallace et al.   Journal of Physical Chemistry Letters

Continuous Constant pH Molecular Dynamics in Explicit Solvent with pH-Based Replica Exchange

(2011) Jason A. Wallace et al.   Journal of Chemical Theory and Computation

Molecular dynamics simulations of ionic and nonionic surfactant micelles with a generalized born implicit-solvent model

(2011) Yuhang Wang et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Solvation of Sodium Octanoate Micelles in Concentrated Urea Solution Studied by Means of Molecular Dynamics Simulations

(2011) André Farias de Moura et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Simulating pH Titration of a Single Surfactant in Ionic and Nonionic Surfactant Micelles

(2011) Brian H. Morrow et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Using Molecular Dynamics to Study Liquid Phase Behavior: Simulations of the Ternary Sodium Laurate/Sodium Oleate/Water System

(2011) Dylan T. King et al.   LANGMUIR

Probing the Strand Orientation and Registry Alignment in the Propagation of Amyloid Fibrils

(2010) Jason A. Wallace et al.   BIOCHEMISTRY

Fusion-Relevant Changes in Lipid Shape of Hydrated Cholesterol Hemisuccinate Induced by pH and Counterion Species

(2010) Benjamin Klasczyk et al.   JOURNAL OF PHYSICAL CHEMISTRY B

pH-Triggered Release from Nonphospholipid LUVs Modulated by the pKaof the Included Fatty Acid

(2010) Thida Phoeung et al.   LANGMUIR

Atomistic simulations of spontaneous formation and structural properties of linoleic acid micelles in water

(2009) Stéphane Abel et al.   CHEMICAL PHYSICS LETTERS

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Polymerizable Vesicles Based on a Single-Tailed Fatty Acid Surfactant: A Simple Route to Robust Nanocontainers

(2009) Jae-Ho Lee et al.   LANGMUIR

Molecular Dynamics Simulation of Self-Assembly ofn-Decyltrimethylammonium Bromide Micelles

(2008) Miguel Jorge   LANGMUIR