Ab initio protein structure prediction with force field parameters derived from water-phase quantum chemical calculation - Katagiri, Daisuke; Fuji, Hideyoshi; Neya, Saburo; Hoshino, Tyuji (Journal of computational chemistry, 2008)
Keywords: 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