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Molecular Recognition: Computational Analysis and Modelling

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Abstract Molecular recognition is critical to many fundamental processes in biology, including enzymatic reactions, signal transduction, genetic information processing, as well as molecular and cellular … transport. The question of how proteins selectively recognize and correctly associate with their partners is an active research problem. For many proteins, experimental information about the structures of their molecular complexes and the details of their interactions are lacking. Macromolecular, structure-based computational techniques provide a means to predict the interactions of proteins and to investigate their recognition mechanisms. Here, we first discuss the general mechanism of molecular recognition as a multistep process from diffusion of one molecule toward the second to tight complex formation. We then describe the main forces and the physical properties that govern biomolecular interactions and introduce the principles of modeling them. Finally, simulation methods and computational approaches for molecular docking are briefly presented.

Authors: Anna Feldman-Salit, Rebecca C. Wade

Date Published: 14th Dec 2007

Publication Type: InBook

Exploring biomolecular recognition by modelling and simulation

Abstract

Not specified

Author: Rebecca C. Wade

Date Published: 12th Dec 2007

Publication Type: InBook

Facilitated Hydride Binding in an Fe−Fe Hydrogenase Active−Site Biomimic Revealed by X-ray Absorption Spectroscopy and DFT Calculations

Abstract

Not specified

Authors: Simone Löscher, Lennart Schwartz, Matthias Stein, Sascha Ott, Michael Haumann

Date Published: 1st Dec 2007

Publication Type: Journal

Ligand versus Metal Protonation of an Iron Hydrogenase Active Site Mimic

Abstract

Not specified

Authors: Gerriet Eilers, Lennart Schwartz, Matthias Stein, Giuseppe Zampella, Luca de Gioia, Sascha Ott, Reiner Lomoth

Date Published: 27th Aug 2007

Publication Type: Journal

Simulation of linker histone-chromatin interactions

Abstract

Not specified

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

Date Published: 15th Aug 2007

Publication Type: InBook

Comparisons of the protein electrostatic potentials as a means to understanding function

Abstract

Not specified

Authors: Peter J .Winn, Mai Zahran, Rebecca C. Wade

Date Published: 18th Jul 2007

Publication Type: InBook

The estimation of kinetic parameters in systems biology by comparing molecular interaction fields of enzymes.

Abstract

Not specified

Authors: Matthias Stein, Razif R. Gabdoulline, Bruno Besson, Rebecca C. Wade

Date Published: 18th Jul 2007

Publication Type: InBook

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