Results 261 to 270 of about 33,280,657 (326)
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Exploring the effect of salvianolic acid C on α-glucosidase: Inhibition kinetics, interaction mechanism and molecular modelling methods

Process Biochemistry, 2019
α-Glucosidase has emerged as an important target for the therapy of type 2 diabetes mellitus. In our previous study, the natural product salvianolic acid C was found to present a potent α-glucosidase inhibitory activity, whereas the interaction ...
Hong-Jin Tang   +3 more
semanticscholar   +1 more source

MOLECULAR MODEL CHECKING

International Journal of Foundations of Computer Science, 2006
This paper shows how to perform model checking, a technique for automatic program verification, by a DNA algorithm. Our method depends on two ideas. First, Kripke structures can be compactly represented in a DNA substrate, coding each state and each edge by a strand of DNA.
E. Allen Emerson   +2 more
openaire   +2 more sources

Molecular modelling of epoxy resin crosslinking experimentally validated by near-infrared spectroscopy

Computational materials science, 2019
Reliable simulation of polymers on an atomistic length scale requires a realistic representation of the cured material. A molecular modelling method for the curing of epoxy systems is presented, which is developed with respect to efficiency while ...
R. Unger   +5 more
semanticscholar   +1 more source

Cheminformatics and molecular modeling

Cheminformatics, 2004
AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Paul Verwer, Frank J. J. Leusen
openaire   +1 more source

Molecular modelling and simulation of fusion‐based amorphous drug dispersions in polymer/plasticizer blends

European Journal of Pharmaceutical Sciences, 2019
A realistic molecular description of amorphous drug‐polymer‐plasticizer matrices, suitable for the preparation of amorphous solid dispersions (ASDs) with the aid of fusion‐based techniques, was evaluated.
P. Barmpalexis   +4 more
semanticscholar   +1 more source

Molecular modelling of entanglement

Philosophical Transactions of the Royal Society of London. Series A: Mathematical, Physical and Engineering Sciences, 2003
The modelling of molecular entanglement in polymeric materials is an old problem, and has evolved gradually over the last 60 years, with two key approaches: the network model of Green & Tobolsky, and the tube model of Edwards and de Gennes. We will show that these models can be merged together in a straightforward manner.
Masao, Doi, Jun-ichi, Takimoto
openaire   +2 more sources

Calorimetric, spectroscopic and molecular modelling insight into the interaction of gallic acid with bovine serum albumin

Journal of Chemical Thermodynamics, 2018
Gallic acid (GA), a naturally occurring plant phenolic acid, effectively used as antioxidant, anti-carcinogenic, antifungal, anti-inflammatory and in anti-human rhinovirus activities. The present study reports in vitro interaction studies of Gallic acid (
S. Khatun   +4 more
semanticscholar   +1 more source

MMM – The molecular model of memory

Journal of Theoretical Biology, 2022
Identifying mechanisms underlying neurons ability to process information including acquisition, storage, and retrieval plays an important role in the understanding of the different types of memory, pathogenesis of many neurological diseases affecting memory and therapeutic target discovery.
Zeltser, Gregory   +2 more
openaire   +2 more sources

Molecular modeling

Current Opinion in Chemical Biology, 1997
The past year has seen a maturation of molecular modeling, with an increasing number of comparative studies between established methods becoming possible, together with an explosion of new work especially in the areas of combinatorial chemistry and molecular diversity.
openaire   +2 more sources

Models of molecular geometry

Chemical Society Reviews, 2005
Although the structure of almost any molecule can now be obtained by ab initio calculations chemists still look for simple answers to the question "What determines the geometry of a given molecule?" For this purpose they make use of various models such as the VSEPR model and qualitative quantum mechanical models such as those based on the valence bond ...
Ronald J, Gillespie, Edward A, Robinson
openaire   +2 more sources

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