title: Current updates on computer aided protein modeling and designing.
abstract: Determination of the three dimensional (3D) structure of a protein can provide important details about its biological functions and mechanism of action. However, despite their significance, the precise three-dimensional structures of most of the proteins are not fully determined till date. The main focus of the current review article is to gain a better understanding of the structural features of the proteins using computational techniques, and their relationship with function. Protein modeling and design is the method aimed to fold a primary amino acids sequence into protein structure with the ultimate goal of designing novel function and behavior. Moreover, proteins can also be designed from scratch or by similarity with the known protein structure. In the current article we have tried to cover various computer aided protein modeling and designing via homology and ab initio modeling, folding study using Molecular Dynamics (MD) methods and in silico mutation analysis.
authors.affiliation: School of Chemistry and Chemical Engineering, Henan University of Technology, Zhengzhou 450001, China.
authors.forename: Faez Iqbal
authors.initials: FI
authors.lastname: Khan
authors.affiliation: School of Chemistry and Chemical Engineering, Henan University of Technology, Zhengzhou 450001, China.
authors.forename: Dong-Qing
authors.initials: DQ
authors.lastname: Wei
authors.affiliation: School of Chemistry and Chemical Engineering, Henan University of Technology, Zhengzhou 450001, China.
authors.forename: Ke-Ren
authors.initials: KR
authors.lastname: Gu
authors.affiliation: Centre for Interdisciplinary Research In Basic Sciences, Jamia Millia Islamia, Jamia Nagar, New Delhi 10025, India.
authors.forename: Md Imtaiyaz
authors.initials: MI
authors.lastname: Hassan
authors.affiliation: King Fahd Medical Research Center, King Abdulaziz University, Jeddah 21589, Saudi Arabia. Electronic address: shamstabrez1@gmail.com.
authors.forename: Shams
authors.initials: S
authors.lastname: Tabrez
mesh_terms: D001665:Binding Sites; D020134:Catalytic Domain; D019295:Computational Biology / Q000379:methods*; D003198:Computer Simulation; D006863:Hydrogen-Ion Concentration; D008958:Models, Molecular; D062105:Molecular Docking Simulation; D056004:Molecular Dynamics Simulation; D009154:Mutation; D011487:Protein Conformation; D015202:Protein Engineering / Q000379:methods*; D011506:Proteins / Q000737:chemistry* / Q000235:genetics; D021281:Quantitative Structure-Activity Relationship
chemical_list: D011506:Proteins
keywords: In silico mutation analysis; Molecular dynamics simulations; Protein design; Protein modeling