title: Biophysical and biochemical aspects of antifreeze proteins: Using computational tools to extract atomistic information.
abstract: Antifreeze proteins (AFPs) are the key biomolecules that protect species from extreme climatic conditions. Studies of AFPs, which are based on recognition of ice plane and structural motifs, have provided vital information that point towards the mechanism responsible for executing antifreeze activity. Importantly, the use of experimental techniques has revealed key information for AFPs, but the exact microscopic details are still not well understood, which limits the application and design of novel antifreeze agents. The present review focuses on the importance of computational tools for investigating (i) molecular properties, (ii) structure-function relationships, and (iii) AFP-ice interactions at atomistic levels. In this context, important details pertaining to the methodological approaches used in molecular dynamics studies of AFPs are also discussed. It is hoped that the information presented herein is helpful for enriching our knowledge of antifreeze properties, which can potentially pave the way for the successful design of novel antifreeze biomolecular agents.
authors.affiliation: Department of Biophysics, Bose Institute, P-1/12, CIT Scheme VII M, Kolkata 700054, India.
authors.forename: Rajiv K
authors.initials: RK
authors.lastname: Kar
authors.affiliation: Department of Biophysics, Bose Institute, P-1/12, CIT Scheme VII M, Kolkata 700054, India. Electronic address: bhunia@jcbose.ac.in.
authors.forename: Anirban
authors.initials: A
authors.lastname: Bhunia
mesh_terms: D000327:Adsorption; D020816:Amino Acid Motifs; D000818:Animals; D021301:Antifreeze Proteins / Q000737:chemistry*; D003198:Computer Simulation; D003460:Crystallization; D018360:Crystallography, X-Ray; D030562:Databases, Protein; D007053:Ice; D056004:Molecular Dynamics Simulation; D009010:Monte Carlo Method; D009154:Mutation; D010455:Peptides / Q000737:chemistry; D011485:Protein Binding; D015202:Protein Engineering / Q000379:methods; D017434:Protein Structure, Tertiary; D012984:Software; D013329:Structure-Activity Relationship; D013696:Temperature; D014867:Water / Q000737:chemistry
chemical_list: D021301:Antifreeze Proteins; D007053:Ice; D010455:Peptides; D014867:Water
keywords: AFPs; Ice binding; Molecular dynamics; Temperature conditions; Thermal hysteresis