Results 251 to 260 of about 3,334,982 (276)
Some of the next articles are maybe not open access.
Cheminformatics and molecular modeling
Cheminformatics, 2004AbstractChemInform 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 +2 more sources
Molecular modelling and molecular dynamics of CFTR
Cellular and Molecular Life Sciences, 2016The cystic fibrosis transmembrane conductance regulator (CFTR) protein is a member of the ATP-binding cassette (ABC) transporter superfamily that functions as an ATP-gated channel. Considerable progress has been made over the last years in the understanding of the molecular basis of the CFTR functions, as well as dysfunctions causing the common genetic
Brice Hoffmann +3 more
openaire +3 more sources
Molecular Modeling of the Cytoskeleton
2008Molecular modeling techniques have truly come of age in recent decades, and here we cover several of the most commonly used techniques, namely molecular dynamics, Brownian dynamics, and molecular docking. In each case, we explain the physical basis and limitations of the various techniques and then illustrate their application to various problems ...
David Sept, Xiange Zheng
openaire +3 more sources
2012
We review the basic theoretical principles of the adaptive resolution simulation scheme (AdResS). This method allows to change molecular resolution on-the-fly during a simulation by changing the number of degrees of freedom in specific regions of space where the required resolution is higher than in the rest of the system.
Luigi Delle Site, Matej Praprotnik
openaire +3 more sources
We review the basic theoretical principles of the adaptive resolution simulation scheme (AdResS). This method allows to change molecular resolution on-the-fly during a simulation by changing the number of degrees of freedom in specific regions of space where the required resolution is higher than in the rest of the system.
Luigi Delle Site, Matej Praprotnik
openaire +3 more sources
Astrophysics and Space Science, 1995
In this contribution, I present a broad “historical” review of the various hydrodynamical models that have been considered for explaining molecular outflows, and of their merits and failures when compared with observations. Wind-driven bubbles, viscous jet mixing-layers, and jet bowshocks, are discussed in turn.
openaire +2 more sources
In this contribution, I present a broad “historical” review of the various hydrodynamical models that have been considered for explaining molecular outflows, and of their merits and failures when compared with observations. Wind-driven bubbles, viscous jet mixing-layers, and jet bowshocks, are discussed in turn.
openaire +2 more sources
Molecular Modeling of Peptides
2014This article presents a review of the field of molecular modeling of peptides. The main focus is on atomistic modeling with molecular mechanics potentials. The description of peptide conformations and solvation through potentials is discussed.
openaire +3 more sources
Molecular Modeling and Molecular Graphics of Sorbates in Molecular Sieves [PDF]
, 1993 This contribution demonstrates the usefulness of molecular graphics, molecular mechanics, and molecular dynamics in the study of the structural, thermodynamic, and transport properties of different sorbates within various molecular sieves. Five significant applications to zeolite chemistry are reviewed.
J. A. Horsley +5 more
openaire +2 more sources
Molecular Modeling: A Review of Nanomechanics Based on Molecular Modeling
2015Nature’s design and engineering of biological material systems have always intrigued researchers for their extraordinary properties and structure–property–function relationships. One aspect of biomaterials science and engineering is to understand the underlying mechanisms, design, and fabrication pathways of such biological materials, which will have ...
Yang Zhang +4 more
openaire +2 more sources
The character of molecular modeling
Journal of Computer-Aided Molecular Design, 2011In asking what progress might occur in molecular modeling in the next 25 years it is worth asking what progress has been made in the last twenty-five. In doing so it is hard to be optimistic for the future of the field unless a greater commitment is made to basic science.
openaire +3 more sources
Molecular Modeling of Mercury Porosimetry
Adsorption, 2005We present a molecular thermodynamic approach to model mercury porosimetry. A lattice model is used to describe the intrusion/extrusion of mercury into different pore structures. The non-wetting nature of mercury is modeled by setting the wall-fluid interaction of the lattice model to repulsive values.
Porcheron, F, Monson, PA, Thommes, M
openaire +4 more sources