Computational Aspects of Biomolecular Recognition and Processes

About this Research Topic

Background

Due to advancement in method and technologies, computational tools have become powerful enough to describe the structure, properties and interactions of biomolecules and biologically active molecules. A variety of methods have been developed and implemented successfully to study biomolecular systems and processes up to a certain level of accuracy. The computational results often compliment experimental studies in a very systematic manner. Further, these computational tools play a pivotal role in the absence of experiments. Therefore, the computational aspects of biomolecular studies make an interesting avenue to explore phenomena occurring in living systems, which become of equal importance to several disciplines such as physics, chemistry, biology, medicine and so forth.

Biomolecular processes are mediated by protein-protein interactions and protein-ligand interactions. These interactions are studied by molecular dynamics (MD), hybrid quantum mechanics and molecular mechanics (QM/MM) methods. Molecular docking decides how a ligand binds to a protein in vacuo. The ligand binding to a protein can inhibit its function and thus, can act as a drug. There are several methods available to find the suitable ligands for a particular protein such as virtual screening; structure-property relationship; structure-toxicity relationship; ADMET; etc. Quantum mechanics (QM) offers several first-principal methods to calculate structure; vibrational infrared and Raman spectra; NMR; and UV-vis spectra for biomolecular recognition with a desired level of accuracy. These methods can also be useful to obtain several parameters which are closely related to the chemical reactivity and biological activity of molecules.

This Research Topic is devoted to the computational aspects of all kind of studies related to biomolecular recognition and processes. This includes a variety of computational techniques and tools such as: molecular docking; molecular dynamics; QM/MM simulation; virtual screening; QSPR; QSTR; ADMET; density functional theory and ab initio methods, artificial intelligence, machine learning approaches among others.

We welcome Original Research, Review, Mini Review and Perspective articles on themes including, but not limited to:
• Structural elucidation of biomolecules and related systems
• Properties of biomolecules and related systems
• Dynamics of biomolecules and related systems
• Biological activity prediction and drug-design

Keywords: Biomolecules, Drug-design, Computational Studies, Structures, Properties, Dynamics

Important note: All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.

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