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1701 Publications visible to you, out of a total of 1701
Computational Simulations of Protein-Protein and Protein-Nucleic Acid Association.

Abstract

Not specified

Authors: Georgi V. Pachov, Razif R. Gabdoulline, Rebecca C. Wade

Date Published: 2009

Publication Type: Journal

Linker Histone-Nucleosome Interactions: A Modelling and Simulation Study

Abstract

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Author: Georgi V. Pachov

Date Published: 2009

Publication Type: Doctoral Thesis

Automatisierte Analyse von Brownian Dynamics Simulationen

Abstract

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Author: Mykhaylo Berynskyy

Date Published: 2009

Publication Type: Master's Thesis

Peptides binding to the dimer interface of thymidylate synthase for the treatment of cancer

Abstract

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Authors: M. Paola Costi, Gaetano Marverti, Daniela Cardinale, Alberto Venturelli, Stefania Ferrari, Glauco Ponterini, Stefan Henrich, Outi Salo-Ahen, Rebecca C. Wade

Date Published: 2009

Publication Type: Misc

Protein–surface interactions: challenging experiments and computations

Abstract (Expand)

Abstract Protein–surface interactions are fundamental in natural processes, and have great potential for applications ranging from nanotechnology to medicine. A recent workshop highlighted the current … achievements and the main challenges in the field. Copyright © 2009 John Wiley & Sons, Ltd.

Authors: Ori Cohavi, Stefano Corni, Francesca De Rienzo, Rosa Di Felice, Kay E. Gottschalk, Martin Hoefling, Daria Kokh, Elisa Molinari, Gideon Schreiber, Alexander Vaskevich, Rebecca C. Wade

Date Published: 2009

Publication Type: Journal

Computational approaches to identifying and characterizing protein binding sites for ligand design

Abstract (Expand)

Abstract Given the three-dimensional structure of a protein, how can one find the sites where other molecules might bind to it? Do these sites have the properties necessary for high affinity binding? … Is this protein a suitable target for drug design? Here, we discuss recent developments in computational methods to address these and related questions. Geometric methods to identify pockets on protein surfaces have been developed over many years but, with new algorithms, their performance is still improving. Simulation methods show promise in accounting for protein conformational variability to identify transient pockets but lack the ease of use of many of the (rigid) shape-based tools. Sequence and structure comparison approaches are benefiting from the constantly increasing size of sequence and structure databases. Energetic methods can aid identification and characterization of binding pockets, and have undergone recent improvements in the treatment of solvation and hydrophobicity. The “druggability” of a binding site is still difficult to predict with an automated procedure. The methodologies available for this purpose range from simple shape and hydrophobicity scores to computationally demanding free energy simulations. Copyright © 2009 John Wiley & Sons, Ltd.

Authors: Stefan Henrich, Outi M. H. Salo-Ahen, Bingding Huang, Friedrich F. Rippmann, Gabriele Cruciani, Rebecca C. Wade

Date Published: 2009

Publication Type: Journal

Control of convergent yolk syncytial layer nuclear movement in zebrafish

Abstract

Not specified

Authors: Lara Carvalho, Jan Stühmer, Justin S Bois, Yannis Kalaidzidis, Virginie Lecaudey, Carl-Philipp Heisenberg

Date Published: 2009

Publication Type: Journal

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