Structural Biology

Computational chemistry simulates chemical structures and reactions numerically, based on the fundamental laws of physics. Chemists apply this existing computer programs and methodologies to specifically solve chemical questions. Major areas may be distinguished within computational chemistry.

Computer programs predict atomic, molecular properties and reaction paths for chemical reactions of biomolecules. Structural genomics emphasizes high throughput of every protein encoded by the genome determining protein structures. These methods help in scrutinizing the protein structures which are cost effective and time conservative.

Molecular modelling exhibits all the hypothetical methods and computational procedures used to mimic the behavior of macromolecules. In conventional monoscale modeling and simulation approaches, the scope and validity of a biological model is restricted to a specific time and space scale.

Molecular simulation requires the use of the efficient computers in stimulating the interactions among the atoms to study the material properties, these simulations based on the methods help in the quantum mechanical results ranging from atoms to clusters of molecules based on the time from milliseconds or longer.  Molecular Graphics helps in characterizing the global and local properties of molecules, processes and chemical reactions.

The techniques are applied in various emerging fields like drug designing in labs, computational chemistry, materials science and computational biology for studying macromolecular systems ranging from small to large biological systems. The techniques are performed using the computers for modelling, research studies, properties of atoms and molecular interactions. 

Molecular Engineering is integrated by nature, encompassing aspects of clustered science technologies. Being a dynamic and evolving field based on molecular principles molecular engineering uses high performance computing in huge vastly using computers in simulation, great tools and instruments to make and analyze the interactions of molecules and the surfaces of materials at the molecular and Nano-scale.

The limitations of technology have led to serendipitous methods for rendering the naive molecules and atoms in depiction with good visibility. The aspects related to constructing molecular models has always pushed the limits of display technology, and has seen several cycles of integration and separation of compute-host and display.

The approach generally summarizes the usage of software tools for protein structure predictions, as a key for understanding and manipulating of its biochemical and cellular functions. This major aspect is based on computational aspects used in Bioinformatics and chemistry. Computational prediction methods, as ab initio fragment assembly, advanced fold recognition, composite approaches, and molecular docking are applied to extend the study of protein structures.

Analysis and prediction of 3D-structures of macromolecules such as proteins, RNA, and DNA by computational methods has brought biological insights and global prospective. Structural bioinformatics tools have been developed, evaluated, applied to answer specific questions concerning a broad range of topics. Structural bioinformatics databases offer enormous possibilities for gathering analysis of available information about biomacromolecules and in broadening the possibility of analysis.

Drug designing involves the use of 3D information about biomolecules obtained from analytical techniques which is more traceable when there is a high-resolution structure of a target protein bound to a potent ligand. Molecular mechanics or molecular dynamics is most often used to estimate the strength of the intermolecular interactions between the molecule and its biological target. Computational methods have geared up in the discovery of huge number of iterations providing the novel structures.

Biomarkers includes tools and technologies that aids in dynamic and powerful approach to understand the spectrum of neurological diseases in knowing the prediction, cause, diagnosis, progression, regression, or outcome of treatment of a disease.

Bioinformatics being a computer-based discipline in science, emphasizes on the databases and software developmental tools. The biological phenomena are studied based on the biomolecules their interactions extending to the complete metabolism of the organism and in understanding the evolution of life. This facilitates in elucidating the intrinsic cellular studies, genetic factors, genetic diseases, medications and correlation with the other evolutionary species. The databases realm within them the data source of every biomolecule thus making it easily accessed, managed and updated to the researchers.

Experimental and computational approaches are required to integrate and interpret the data properly to gain molecular understanding of fundamental biological mechanisms and to design small-molecule probes that can perturb biological pathways in informative and potentially therapeutic ways.

Developing and applying experimental and computational approaches to elucidate molecular structure, design novel molecules, and study complex biological processes.

Advancements in the scientific technologies paved the way in anticipating 3D structures and in quantifying dynamics of basic cellular components to atomic level. The cellular and molecular biology extremely use cutting-edge tools of biophysics like protein- and RNA-based assemblies, enzymes, receptors, ion channels, transport proteins, protein-ligand complexes, quantitative analyses of chaperones.

Genome Informatics plays a major role in computational biology in the development of tools for DNA sequence information and analysis, gene mapping, genetic variation, complex trait mapping, predict protein sequence and structure. Next Generation sequencing results in large amounts of long or short DNA reads requiring assembly process to generate the complete genome sequence. De novo genome assembler programs have been written to detect overlaps between reads, to assemble overlaps into contigs, and then combine contigs into scaffolds obtaining a draft genome sequence.

There is scope in the development and maintenance of databases of genomic and genetic data which include new tools for annotating complex genomes to expand their utility.

Treatments that help in stimulating the immune system in fighting cancer-serves the new approaches in cancer therapeutics. New research is constantly looking for novel and more refined ways for managing cancer or treating by effective drugs. Major strategies aim at exploiting the therapeutic potential of tumor-specific antibodies and cellular immune effector mechanisms.

The combinational studies of structural biology and Molecular modelling focuses on the drug designing.

Cancer research studies has laid a good strategy in studying the biomolecules leading advancements I cancer immune therapies.

Viruses show different morphologies in their shapes and sizes. These are smaller in structures than the bacteria. Though these are simpler as an individual, when formed in group they are exceptionally diverse both in replication strategies and structures. Many viruses are important human pathogens.

Many techniques such as x-ray crystallography, NMR and cryo-EM are used to determine viral structures. These structure in-turn are used to develop anti-viral drugs and vaccines.