Ian A. Nicholls

Bio: Ian A. Nicholls is an academic researcher from Linnaeus University. The author has contributed to research in topics: Molecularly imprinted polymer & Molecular imprinting. The author has an hindex of 45, co-authored 194 publications receiving 7522 citations. Previous affiliations of Ian A. Nicholls include Swedish Defence Research Agency & National University of Ireland, Galway.

Molecular imprinting science and technology: a survey of the literature for the years up to and including 2003

Abstract: Molecular imprinting science and technology: a survey of the literature for the years up to and including 2003

Molecular imprinting science and technology: a survey of the literature for the years 2004-2011.

Abstract: Herein, we present a survey of the literature covering the development of molecular imprinting science and technology over the years 2004-2011. In total, 3779 references to the original papers, rev ...

Toward the semiquantitative estimation of binding constants guides for peptide peptide binding in aqueous solution

Abstract: An expression is presented for the estimation of approximate binding constants for bimolecular associations in solution. The consequences of the approach have been examined for the bimolecular association of two peptide components in aqueous solution: specifically for the binding of two vancomycin group antibiotics, vancomycin itself and ristocetin A, to the peptide cell wall analogue ^V-Ac-D-AIa-D-AIa and related ligands. Uncertainties in the treatment are relatively large, but the physical insights gained into the binding process (in part with the aid of calorimetric data obtained by others) are enlightening. We conclude that for amide-amide hydrogen bond formation in aqueous solution at room temperature, the intrinsic binding energy is ca. 24 kJ mol"1 (an intrinsic binding constant of ca. 104); this process is almost completely driven by a favorable entropy change associated with the release of water molecules from the amide NH and CO groups involved in hydrogen bond formation. The bimolecular association of N-Ac-D-AIa-D-Ala with ristocetin A has a remarkably small entropy change at 298 K (TAS = 3 ± 1.5 kJ mol"1)- We conclude that the release of water from polar and hydrocarbon groups involved in the binding almost exactly compensates for (i) the unfavorable entropy change due to the freezing out of four rotors of /V-Ac-D-AIa-D-AIa upon binding and (ii) the unfavorable entropy change of a bimolecular association. A crude quantitation of these effects is presented. We also present an estimate of the increase in translational plus rotational free energy, as a function of the ligand mass, occurring when a ligand binds to a larger receptor. This quantity, fundamental to all binding processes, is relatively insensitive to the shape of the ligand. Extension of the approach will allow, in those cases where there is good complementarity between ligand and receptor, the prediction of approximate peptide-peptide binding constants in aqueous solution.

Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function

Abstract: A novel and robust automated docking method that predicts the bound conformations of flexible ligands to macromolecular targets has been developed and tested, in combination with a new scoring function that estimates the free energy change upon binding. Interestingly, this method applies a Lamarckian model of genetics, in which environmental adaptations of an individual's phenotype are reverse transcribed into its genotype and become . heritable traits sic . We consider three search methods, Monte Carlo simulated annealing, a traditional genetic algorithm, and the Lamarckian genetic algorithm, and compare their performance in dockings of seven protein)ligand test systems having known three-dimensional structure. We show that both the traditional and Lamarckian genetic algorithms can handle ligands with more degrees of freedom than the simulated annealing method used in earlier versions of AUTODOCK, and that the Lamarckian genetic algorithm is the most efficient, reliable, and successful of the three. The empirical free energy function was calibrated using a set of 30 structurally known protein)ligand complexes with experimentally determined binding constants. Linear regression analysis of the observed binding constants in terms of a wide variety of structure-derived molecular properties was performed. The final model had a residual standard y1 y1 .

Quantum Dots for Live Cells, in Vivo Imaging, and Diagnostics

Abstract: Research on fluorescent semiconductor nanocrystals (also known as quantum dots or qdots) has evolved over the past two decades from electronic materials science to biological applications. We review current approaches to the synthesis, solubilization, and functionalization of qdots and their applications to cell and animal biology. Recent examples of their experimental use include the observation of diffusion of individual glycine receptors in living neurons and the identification of lymph nodes in live animals by near-infrared emission during surgery. The new generations of qdots have farreaching potential for the study of intracellular processes at the single-molecule level, high-resolution cellular imaging, long-term in vivo observation of cell trafficking, tumor targeting, and diagnostics.

Quantum dot bioconjugates for imaging, labelling and sensing

Abstract: One of the fastest moving and most exciting interfaces of nanotechnology is the use of quantum dots (QDs) in biology. The unique optical properties of QDs make them appealing as in vivo and in vitro fluorophores in a variety of biological investigations, in which traditional fluorescent labels based on organic molecules fall short of providing long-term stability and simultaneous detection of multiple signals. The ability to make QDs water soluble and target them to specific biomolecules has led to promising applications in cellular labelling, deep-tissue imaging, assay labelling and as efficient fluorescence resonance energy transfer donors. Despite recent progress, much work still needs to be done to achieve reproducible and robust surface functionalization and develop flexible bioconjugation techniques. In this review, we look at current methods for preparing QD bioconjugates as well as presenting an overview of applications. The potential of QDs in biology has just begun to be realized and new avenues will arise as our ability to manipulate these materials improves.

Kirk-Othmer Encyclopedia of Chemical Technology数据库介绍及实例

Abstract: 介绍了Kirk—Othmer Encyclopedia of Chemical Technology（化工技术百科全书）（第五版）电子图书网络版数据库，并对该数据库使用方法和检索途径作出了说明，且结合实例简单地介绍了该数据库的检索方法。

Biomolecular coronas provide the biological identity of nanosized materials

Abstract: The search for understanding the interactions of nanosized materials with living organisms is leading to the rapid development of key applications, including improved drug delivery by targeting nanoparticles, and resolution of the potential threat of nanotechnological devices to organisms and the environment. Unless they are specifically designed to avoid it, nanoparticles in contact with biological fluids are rapidly covered by a selected group of biomolecules to form a corona that interacts with biological systems. Here we review the basic concept of the nanoparticle corona and its structure and composition, and highlight how the properties of the corona may be linked to its biological impacts. We conclude with a critical assessment of the key problems that need to be resolved in the near future.