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Modeling the kinetics of bimolecular reactions
A Fernández-Ramos, JA Miller, SJ Klippenstein… - Chemical …, 2006 - ACS Publications
This review is concerned with the theoretical and computational modeling of bimolecular
reactions, especially with generally applicable methods for kinetics (ie, overall rates as …
reactions, especially with generally applicable methods for kinetics (ie, overall rates as …
Theoretical and computational studies of dendrimers as delivery vectors
Y Ma - Chemical Society Reviews, 2013 - pubs.rsc.org
It is a great challenge for nanomedicine to develop novel dendrimers with maximum
therapeutic potential and minimum side-effects for drug and gene delivery. As delivery …
therapeutic potential and minimum side-effects for drug and gene delivery. As delivery …
[کتاب][B] Handbook of nanoscience, engineering, and technology
WA Goddard III, D Brenner, SE Lyshevski, GJ Iafrate - 2002 - taylorfrancis.com
Nanotechnology, science, and engineering spearhead the 21st century revolution that is
leading to fundamental breakthroughs in the way materials, devices, and systems are …
leading to fundamental breakthroughs in the way materials, devices, and systems are …
Two-phase thermodynamic model for efficient and accurate absolute entropy of water from molecular dynamics simulations
ST Lin, PK Maiti, WA Goddard III - The Journal of Physical …, 2010 - ACS Publications
Presented here is the two-phase thermodynamic (2PT) model for the calculation of energy
and entropy of molecular fluids from the trajectory of molecular dynamics (MD) simulations …
and entropy of molecular fluids from the trajectory of molecular dynamics (MD) simulations …
PAMAM dendrimers undergo pH responsive conformational changes without swelling
Y Liu, VS Bryantsev, MS Diallo… - Journal of the American …, 2009 - ACS Publications
Atomistic molecular dynamics (MD) simulations of a G4-NH2 PAMAM dendrimer were
carried out in aqueous solution using explicit water molecules and counterions (with the …
carried out in aqueous solution using explicit water molecules and counterions (with the …
Thermodynamics of liquids: standard molar entropies and heat capacities of common solvents from 2PT molecular dynamics
TA Pascal, ST Lin, WA Goddard III - Physical chemistry chemical …, 2011 - pubs.rsc.org
We validate here the Two-Phase Thermodynamics (2PT) method for calculating the
standard molar entropies and heat capacities of common liquids. In 2PT, the …
standard molar entropies and heat capacities of common liquids. In 2PT, the …
Computational modeling for the design and development of nano based drug delivery systems
The nanoparticle delivery system is one of the promising nanotechnology applications for
efficient drug delivery to the targeted site. However, the selection of lead excipient …
efficient drug delivery to the targeted site. However, the selection of lead excipient …
Molecular dynamics simulations of PAMAM dendrimer-induced pore formation in DPPC bilayers with a coarse-grained model
We have performed 0.5-μs-long molecular dynamics (MD) simulations of 0%, 50%, and
100% acetylated third-(G3) and fifth-generation (G5) polyamidoamine (PAMAM) dendrimers …
100% acetylated third-(G3) and fifth-generation (G5) polyamidoamine (PAMAM) dendrimers …
[HTML][HTML] Starburst pamam dendrimers: Synthetic approaches, surface modifications, and biomedical applications
R Kharwade, S More, A Warokar, P Agrawal… - Arabian Journal of …, 2020 - Elsevier
Dendrimers are having novel three dimensional, synthetic hyperbranched, nano-polymeric
structure. Among all of the dendrimers, Poly-amidoamine (PAMAM) dendrimer are used …
structure. Among all of the dendrimers, Poly-amidoamine (PAMAM) dendrimer are used …
Coarse-grained molecular dynamics studies of the concentration and size dependence of fifth-and seventh-generation PAMAM dendrimers on pore formation in …
We have performed molecular dynamics (MD) simulations of multiple copies of unacetylated
G5 and G7 and acetylated G5 dendrimers in dimyristoylphosphatidylcholine bilayers with …
G5 and G7 and acetylated G5 dendrimers in dimyristoylphosphatidylcholine bilayers with …