Editorial: Computational aspects of biomolecular recognition and processes
Ambrish Kumar Srivastava, Konda Reddy Karnati, Kshatresh Dutta Dubey · Frontiers in Chemistry · 2024
successfully to study biomolecular systems and processes up to a certain level of accuracy. For instance, 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 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 in obtaining several parameters, which are closely related to the chemical reactivity and biological activity of molecules. 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.