Medical and Biomedical Researches

Does high field MRI allow an earlier diagnosis of multiple sclerosis?

May 1st, 2008
Does high field MRI allow an earlier diagnosis of multiple sclerosis? BACKGROUND : High field magnetic resonance imaging (MRI) provides higher lesion load measurements in patients presenting with clinically isolated syndromes (CIS) suggestive of demyelination and has impact upon the classification of these syndromes and potentially, ...

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[Body and memory - Physical diseases and cognitive disorders.]

May 1st, 2008
[Body and memory - Physical diseases and cognitive disorders.] Physiological and pathologic changes of various body functions have a great influence on the cognitive performance of a human being in the course of aging. Knowledge-based neuropsychological abilities do not change much during the physiological aging process. ...

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[Psychological implications of sport and ageing - A neglected research field.]

May 1st, 2008
[Psychological implications of sport and ageing - A neglected research field.] Since the 1990s, sport and ageing is increasingly in the focus of psychological research. Besides motivational aspects the main attention lies on the positive influence of sporting activity on physical and psychological health. Thus, ageing ...

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[Sport activities from the lifespan perspective.]

May 1st, 2008
[Sport activities from the lifespan perspective.] Considering lifespan developmental psychology, engagement in sport can be seen as a dynamic process of phases of participation and inactivity that varies from individual to individual. Depending on the individual biography, specific categories and patterns of sport participation evolve over ...

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[Fragility and experiencing limits as a chance for development in old age - The meaning of the parti

May 1st, 2008
[Fragility and experiencing limits as a chance for development in old age - The meaning of the particular experiences of the ageing body for identification and development as focused on the very old.] The main focus of this article is the meaning of particular experiences of ...

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[Attention-deficit hyperactivity disorder: Risk factors, protective factors, health supply, quality

May 1st, 2008
[Attention-deficit hyperactivity disorder: Risk factors, protective factors, health supply, quality of life. A brief review.] Attention-deficit hyperactivity disorder (ADHD) is a chronic behavioural disorder diagnosed in 4.8 % of German children and adolescents. Although many studies indicate primarily a neurobiological etiology, the disorder cannot be diagnosed ...

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[Bronchial asthma in children. Furthering compliance.]

May 1st, 2008
[Bronchial asthma in children. Furthering compliance.] Success in treating and managing bronchial asthma in children and adolescents is known to rely on active cooperation on behalf of both the patients and their parents. Compliance in terms of pharmaceutical or behavioural intervention is often insufficient to prevent ...

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[Psychosocial stress in children of somatically ill parents. Perspectives of mental health preventio

May 1st, 2008
[Psychosocial stress in children of somatically ill parents. Perspectives of mental health prevention.] Irrespective of their well-known increased risk for mental health problems, children of somatically ill parents are a clinically underserved as well as under-researched group. In this article, the authors introduce the epidemiologic and ...

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Molecular docking.

May 1st, 2008
Molecular docking. Molecular docking is a key tool in structural molecular biology and computer-assisted drug design. The goal of ligand-protein docking is to predict the predominant binding mode(s) of a ligand with a protein of known three-dimensional structure. Successful docking methods search high-dimensional spaces effectively and ...

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Receptor flexibility for large-scale in silico ligand screens : chances and challenges.

May 1st, 2008
Receptor flexibility for large-scale in silico ligand screens : chances and challenges. An important contribution to today\'s computer-aided drug design is the automated screening of large compound databases against structurally resolved protein receptors targets. The introduction of ligand flexibility has, by now, become a standardized procedure. ...

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Identifying putative drug targets and potential drug leads : starting points for virtual screening a

May 1st, 2008
Identifying putative drug targets and potential drug leads : starting points for virtual screening and docking. The availability of three-dimensional (3D) models of both drug leads (small molecule ligands) and drug targets (proteins) is essential to molecular docking and computational drug discovery. This chapter describes an ...

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Modeling of Protein Misfolding in Disease.

May 1st, 2008
Modeling of Protein Misfolding in Disease. A short review of the results of molecular modeling of prion disease is presented in this chapter. According to the \"one-protein theory\" proposed by Prusiner, prion proteins are misfolded naturally occurring proteins, which, on interaction with correctly folded proteins may ...

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Protein folding and unfolding by all-atom molecular dynamics simulations.

May 1st, 2008
Protein folding and unfolding by all-atom molecular dynamics simulations. Computational protein folding can be classified into pathway and sampling approaches. Here, we use the AMBER simulation package as an example to illustrate the protocols for all-atom molecular simulations of protein folding, including system setup, simulation, and ...

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Conformational changes in protein function.

May 1st, 2008
Conformational changes in protein function. Conformational changes are the hallmarks of protein dynamics and are often intimately related to protein functions. Molecular dynamics (MD) simulation is a powerful tool to study the time-resolved properties of protein structure in atomic details. In this chapter, we discuss the ...

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Nuclear magnetic resonance-based modeling and refinement of protein three-dimensional structures and

May 1st, 2008
Nuclear magnetic resonance-based modeling and refinement of protein three-dimensional structures and their complexes. Nuclear magnetic resonance (NMR) has become a well-established method to characterize the structures of biomolecules in solution. High-quality structures are now produced, thanks to both experimental and computational developments, allowing the use of ...

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Transmembrane protein models based on high-throughput molecular dynamics simulations with experiment

May 1st, 2008
Transmembrane protein models based on high-throughput molecular dynamics simulations with experimental constraints. Elucidating the structure of transmembrane proteins domains with high-resolution methods is a difficult and sometimes impossible task. Here, we explain the method of combining a limited amount of experimental data with automated high-throughput molecular ...

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Comparative modeling of proteins.

May 1st, 2008
Comparative modeling of proteins. Three-dimensional analysis of protein structures is proving to be one of the most fruitful modes of biological and medical discovery in the early 21st century, providing fundamental insight into many (perhaps most) biochemical functions of relevance to the cause and treatment of ...

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Implicit membrane models for membrane protein simulation.

May 1st, 2008
Implicit membrane models for membrane protein simulation. Implicit models of membrane environments offer computational advantages in simulations of membrane-interacting proteins and peptides. Such methods are especially useful for studies of long time scale processes, such as folding and aggregation, or very large complexes that are otherwise ...

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Membrane-associated proteins and peptides.

May 1st, 2008
Membrane-associated proteins and peptides. This chapter discusses the practical aspects of setting up molecular dynamics simulations for membrane-associated proteins and peptides. Special emphasis lies on the analysis of such systems. The main focus is the association between a cationic peptide and an anionic lipid bilayer-a peptide/lipid-bilayer ...

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Molecular dynamics simulations of membrane proteins.

May 1st, 2008
Molecular dynamics simulations of membrane proteins. Membrane protein structures are underrepresented in the Protein Data Bank (PDB) because of difficulties associated with expression and crystallization. As such, it is one area in which computational studies, particularly molecular dynamics (MD), can provide useful additional information. Recently, there ...

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Free energy calculations applied to membrane proteins.

May 1st, 2008
Free energy calculations applied to membrane proteins. Selected applications of free energy calculations to the realm of membrane proteins are reviewed. The theoretical underpinnings of these calculations are described, focusing on free energy perturbation and the use of thermodynamic integration to determine free energy changes along ...

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Calculation of absolute protein-ligand binding constants with the molecular dynamics free energy per

May 1st, 2008
Calculation of absolute protein-ligand binding constants with the molecular dynamics free energy perturbation method. Reliable first-principles calculations of protein-ligand binding constants can play important roles in the study and characterization of biological recognition processes and applications to drug discovery. A detailed procedure for such a calculation ...

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Normal modes and essential dynamics.

May 1st, 2008
Normal modes and essential dynamics. Normal mode analysis and essential dynamics analysis are powerful methods used for the analysis of collective motions in biomolecules. Their application has led to an appreciation of the importance of protein dynamics in function and the relationship between structure and dynamical ...

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Comparison of protein force fields for molecular dynamics simulations.

May 1st, 2008
Comparison of protein force fields for molecular dynamics simulations. In the context of molecular dynamics simulations of proteins, the term \"force field\" refers to the combination of a mathematical formula and associated parameters that are used to describe the energy of the protein as a function ...

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Hybrid quantum and classical methods for computing kinetic isotope effects of chemical reactions in

May 1st, 2008
Hybrid quantum and classical methods for computing kinetic isotope effects of chemical reactions in solutions and in enzymes. A method for incorporating quantum mechanics into enzyme kinetics modeling is presented. Three aspects are emphasized: 1) combined quantum mechanical and molecular mechanical methods are used to represent ...

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