Ab initio protein structure prediction with force field parameters derived from water-phase quantum chemical calculation

• Published in: Journal of computational chemistry Vol. 29; no. 12; pp. 1930 - 1944
• Main Authors: Katagiri, Daisuke, Fuji, Hideyoshi, Neya, Saburo, Hoshino, Tyuji
• Format: Journal Article
• Language: English
• Published: Hoboken Wiley Subscription Services, Inc., A Wiley Company 01.09.2008; Wiley Subscription Services, Inc
• Subjects: Analytical chemistry; Computational Biology; Computer Simulation; force field; Models, Molecular; Molecular biology; molecular dynamics; Molecular structure; prediction of protein structure; Protein Conformation; Protein Structure, Secondary; Proteins; Proteins - chemistry; Quantum Theory; Simulation; Water - chemistry; water phase

Molecular dynamics (MD) simulations are extensively used in the study of the structures and functions of proteins. Ab initio protein structure prediction is one of the most important subjects in computational biology, and many trials have been performed using MD simulation so far. Since the results...