title: Quantum mechanical electronic structure calculation reveals orientation dependence of hydrogen bond energy in proteins.
abstract: Hydrogen bond plays a unique role in governing macromolecular interactions with exquisite specificity. These interactions govern the fundamental biological processes like protein folding, enzymatic catalysis, molecular recognition. Despite extensive research work, till date there is no proper report available about the hydrogen bond's energy surface with respect to its geometric parameters, directly derived from proteins. Herein, we have deciphered the potential energy landscape of hydrogen bond directly from the macromolecular coordinates obtained from Protein Data Bank using quantum mechanical electronic structure calculations. The findings unravel the hydrogen bonding energies of proteins in parametric space. These data can be used to understand the energies of such directional interactions involved in biological molecules. Quantitative characterization has also been performed using Shannon entropic calculations for atoms participating in hydrogen bond. Collectively, our results constitute an improved way of understanding hydrogen bond energies in case of proteins and complement the knowledge-based potential. Proteins 2017; 85:1046-1055. © 2017 Wiley Periodicals, Inc.
authors.affiliation: Structural Biology and Bioinformatics Division, Council of Scientific and Industrial Research - Indian Institute of Chemical Biology, 4 Raja SC Mullick Road, Jadavpur, Kolkata, West Bengal, 700032, India.
authors.forename: Abhisek
authors.initials: A
authors.lastname: Mondal
authors.affiliation: Structural Biology and Bioinformatics Division, Council of Scientific and Industrial Research - Indian Institute of Chemical Biology, 4 Raja SC Mullick Road, Jadavpur, Kolkata, West Bengal, 700032, India.
authors.forename: Saumen
authors.identifier: 0000-0002-3638-9383
authors.initials: S
authors.lastname: Datta
mesh_terms: D030562:Databases, Protein; D004583:Electrons; D006859:Hydrogen / Q000737:chemistry*; D006860:Hydrogen Bonding; D010455:Peptides / Q000737:chemistry*; D011487:Protein Conformation; D017510:Protein Folding; D011506:Proteins / Q000737:chemistry*; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D010455:Peptides; D011506:Proteins; D006859:Hydrogen
keywords: Shannon entropy; density functional theory; hydrogen bond; low-barrier hydrogen bond; potential energy surface