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 …

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 …

[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 …

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 …

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 …

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 …

Computational modeling for the design and development of nano based drug delivery systems

T Ashwini, R Narayan, PA Shenoy, UY Nayak - Journal of Molecular Liquids, 2022‏ - Elsevier
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 …

Molecular dynamics simulations of PAMAM dendrimer-induced pore formation in DPPC bilayers with a coarse-grained model

H Lee, RG Larson - The journal of physical chemistry B, 2006‏ - ACS Publications
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 …

[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 …

Coarse-grained molecular dynamics studies of the concentration and size dependence of fifth-and seventh-generation PAMAM dendrimers on pore formation in …

H Lee, RG Larson - The journal of physical chemistry B, 2008‏ - ACS Publications
We have performed molecular dynamics (MD) simulations of multiple copies of unacetylated
G5 and G7 and acetylated G5 dendrimers in dimyristoylphosphatidylcholine bilayers with …