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JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
CHARMM: The Biomolecular Simulation Program
B. R. Brooks et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)
Nonnative Electrostatic Interactions Can Modulate Protein Folding: Molecular Dynamics with a Grain of Salt
Ariel Azia et al.
JOURNAL OF MOLECULAR BIOLOGY (2009)
Intrinsic Ion Selectivity of Narrow Hydrophobic Pores
Chen Song et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Anomalous Hydration Shell Order of Na+ and K+ inside Carbon Nanotubes
Qing Shao et al.
NANO LETTERS (2009)
Selective protein and DNA adsorption on PLL-PEG films modulated by ionic strength
Robert Schlapak et al.
SOFT MATTER (2009)
GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation
Berk Hess et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
Coarse-grained molecular dynamics studies of the concentration and size dependence of fifth- and seventh-generation PAMAM dendrimers on pore formation in DMPC bilayer
Hwankyu Lee et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2008)
Designing carbon nanotube membranes for efficient water desalination
Ben Corry
JOURNAL OF PHYSICAL CHEMISTRY B (2008)
Molecular simulation studies of protein interactions with zwitterionic phosphorylcholine self-assembled monolayers in the presence of water
Yi He et al.
LANGMUIR (2008)
Molecular simulation study of temperature effect on ionic hydration in carbon nanotubes
Qing Shao et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
Dynamic equilibrium engagement of a polyvalent ligand with a single-site receptor
Tanja Mittag et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2008)
Understanding ionic liquids through atomistic and coarse-grained molecular dynamics simulations
Yanting Wang et al.
ACCOUNTS OF CHEMICAL RESEARCH (2007)
Molecular dynamics simulation for the effect of chain length of Spacer and tail of cationic gemini surfactant on the complex with anionic polyelectrolyte
Yi Xu et al.
CHINESE JOURNAL OF CHEMICAL ENGINEERING (2007)
The MARTINI force field: Coarse grained model for biomolecular simulations
Siewert J. Marrink et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2007)
Nucleic acid solvation: from outside to insight
Pascal Auffinger et al.
CURRENT OPINION IN STRUCTURAL BIOLOGY (2007)
Effect of temperature and water content on the shear viscosity of the ionic liquid 1-ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide as studied by atomistic simulations
Manish S. Kelkar et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2007)
Electrostatic gating of a nanometer water channel
Jingyuan Li et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2007)
Tail ordering due to headgroup hydrogen bonding interactions in surfactant monolayers at the water-oil interface
Aleksey M. Tikhonov et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2006)
Molecular dynamics simulations of PAMAM dendrimer-induced pore formation in DPPC bilayers with a coarse-grained model
Hwankyu Lee et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2006)
Parametrization of 1-butyl-3-methylimidazolium hexafluorophosphate/nitrate ionic liquid for the GROMOS force field
Nuno M. Micaelo et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2006)
Electrostatics calculations: latest methodological advances
P Koehl
CURRENT OPINION IN STRUCTURAL BIOLOGY (2006)
Specific ion effects at the air/water interface
P Jungwirth et al.
CHEMICAL REVIEWS (2006)
The origin of layer structure artifacts in simulations of liquid water
D van der Spoel et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2006)
The Amber biomolecular simulation programs
DA Case et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2005)
Strong resistance of phosphorylcholine self-assembled monolayers to protein adsorption: Insights into nonfouling properties of zwitterionic materials
SF Chen et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)
Effects of ionic strength and surface charge on protein adsorption at PEGylated surfaces
S Pasche et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2005)
Unique spatial heterogeneity in ionic liquids
YT Wang et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)
Gaussian split Ewald: A fast Ewald mesh method for molecular simulation
YB Shan et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Probing counterion modulated repulsion and attraction between nucleic acid duplexes in solution
Y Bai et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2005)
Why is CO2 so soluble in imidazolium-based ionic liquids?
C Cadena et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)
Lipid bilayers driven to a wrong lane in molecular dynamics simulations by subtle changes in long-range electrostatic interactions
M Patra et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
Roles of physical interactions in determining protein folding mechanisms:: Molecular simulation of protein G and α spectrin SH3
SY Lee et al.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2004)
Molecular dynamics study of a surfactant-mediated decane-water interface: Effect of molecular architecture of alkyl benzene sulfonate
SS Jang et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
Molecular dynamics simulation of ionic liquids:: The effect of electronic polarizability
TY Yan et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
Monte Carlo simulations of antibody adsorption and orientation on charged surfaces
J Zhou et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Molecular simulation studies of the orientation and conformation of cytochrome c adsorbed on self-assembled monolayers
J Zhou et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
Combined Monte Carlo and molecular dynamics simulation of hydrated 18:0 sphingomyelin-cholesterol lipid bilayers
GA Khelashvili et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Electrostatic interaction of anionic/nonionic polyelectrolyte prototype copolymer brushes with cationic linear polyelectrolyte
K Ishizu et al.
MACROMOLECULES (2004)
Molecular dynamics simulation of highly charged proteins:: Comparison of the particle-particle particle-mesh and reaction field methods for the calculation of electrostatic interactions
R Gargallo et al.
PROTEIN SCIENCE (2003)
Molecular bioelectronics
JJ Davis
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES (2003)
Orientation of adsorbed antibodies on charged surfaces by computer simulation based on a united-residue model
J Zhou et al.
LANGMUIR (2003)
Molecular dynamics simulations of biomolecules
M Karplus et al.
NATURE STRUCTURAL BIOLOGY (2002)
Ions at the air/water interface
P Jungwirth et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2002)
Molecular dynamics study on ionic hydration
J Zhou et al.
FLUID PHASE EQUILIBRIA (2002)
Measurement of electrostatic interactions in protein folding with the use of protein charge ladders
RS Negin et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2002)
Behaviour of cationic polyelectrolytes upon binding of electrolytes: effects of polycation structure, counterions and nature of the solvent
L Ghimici et al.
COLLOID AND POLYMER SCIENCE (2002)
Ewald summation and reaction field methods for potentials with atomic charges, dipoles, and polarizabilities
TM Nymand et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Comparison of the adsorption of linear alkanesulfonate and linear alkylbenzenesulfonate surfactants at liquid interfaces
MR Watry et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2000)
Protein and humic acid adsorption onto hydrophilic membrane surfaces: effects of pH and ionic strength
KL Jones et al.
JOURNAL OF MEMBRANE SCIENCE (2000)