Practical considerations for building GROMOS-compatible small-molecule topologies
Molecular dynamics simulations are being applied to increasingly complex systems,
including those involving small endogenous compounds and drug molecules. In order to …
including those involving small endogenous compounds and drug molecules. In order to …
Molecular dynamics simulation studies of caffeine aggregation in aqueous solution
Molecular dynamics simulations were carried out on a system of eight independent caffeine
molecules in a periodic box of water at 300 K, representing a solution near the solubility limit …
molecules in a periodic box of water at 300 K, representing a solution near the solubility limit …
Salt Effects on Caffeine across Concentration Regimes
S Hervø-Hansen, J Polák, M Tomandlová… - The Journal of …, 2023 - ACS Publications
Salts affect the solvation thermodynamics of molecules of all sizes; the Hofmeister series is a
prime example in which different ions lead to salting-in or salting-out of aqueous proteins …
prime example in which different ions lead to salting-in or salting-out of aqueous proteins …
Clustering of caffeine in water and its adsorption in activated carbon: Molecular simulations and experiments
H Ramézani, I Ellien, Z El Oufir, N Mathieu… - Colloids and Surfaces A …, 2023 - Elsevier
Motivated by the importance of caffeine removal from wastewater, the clustering and
adsorption of caffeine in activated carbon are studied using Molecular Dynamics and Grand …
adsorption of caffeine in activated carbon are studied using Molecular Dynamics and Grand …
Action of Caffeine as an Amyloid Inhibitor in the Aggregation of Aβ16–22 Peptides
Alzheimer's disease (AD) is a neurodegenerative disease caused due to aggregation of Aβ
peptides in the brain tissues. Recently, several studies on AD transgenic mice have shown …
peptides in the brain tissues. Recently, several studies on AD transgenic mice have shown …
Caffeine and sugars interact in aqueous solutions: a simulation and NMR study
L Tavagnacco, O Engström, U Schnupf… - The Journal of …, 2012 - ACS Publications
Molecular dynamics simulations were carried out on several systems of caffeine interacting
with simple sugars. These included a single caffeine molecule in a 3 m solution of α-d …
with simple sugars. These included a single caffeine molecule in a 3 m solution of α-d …
Hydration structure and dynamics, ultraviolet–visible and fluorescence spectra of caffeine in ambient liquid water. A combined classical molecular dynamics and …
The hydration structure and related dynamics of caffeine diluted in ambient liquid water have
been extensively studied by performing classical molecular dynamics simulations, using our …
been extensively studied by performing classical molecular dynamics simulations, using our …
Understanding the role of temperature change and the presence of NaCl salts on caffeine aggregation in aqueous solution: From structural and thermodynamics point …
To examine the molecular level understanding of temperature induced self-association of
caffeine molecules in aqueous solution both in the presence and absence of salt NaCl, we …
caffeine molecules in aqueous solution both in the presence and absence of salt NaCl, we …
Effects of dilute aqueous NaCl solution on caffeine aggregation
The effect of salt concentration on association properties of caffeine molecule was
investigated by employing molecular dynamics simulations in isothermal-isobaric ensemble …
investigated by employing molecular dynamics simulations in isothermal-isobaric ensemble …
Stacking and branching in self-aggregation of caffeine in aqueous solution: from the supramolecular to atomic scale clustering
L Tavagnacco, Y Gerelli, A Cesàro… - The Journal of Physical …, 2016 - ACS Publications
The dynamical and structural properties of caffeine solutions at the solubility limit have been
investigated as a function of temperature by means of MD simulations, static and dynamic …
investigated as a function of temperature by means of MD simulations, static and dynamic …