We developed a multicanonical ab initio QM/MM molecular dynamics simulation method to enhance conformational sampling of biomolecules in an ...
We developed a multicanonical ab initio QM/MM molecular dynamics simulation method to enhance conformational sampling of biomolecules in an aqueous ...
We developed a multicanonical ab initio QM/MM molecular dynamics simulation method to enhance conformational sampling of biomolecules in an aqueous ...
Study on the conformational equilibrium of the alanine dipeptide in water solution by using the averaged solvent electrostatic potential from molecular dynamics ...
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Multicanonical <i>ab inito</i> QM/MM molecular dynamics simulation of a peptide in an aqueous environment · Abstract · Journal · Citations (1)*help · Keywords.
We propose an ab initio molecular dynamics method combined with the multicanonical algorithm for enhanced conformation sampling of biomolecules.
Apr 25, 2024 · Multicanonical ab inito QM/MM molecular dynamics simulation of a peptide in an aqueous environment. J. Comput. Chem. 31(6): 1168-1175 (2010).
Jono R, Watanabe Y, Shimizu K, Terada T (2010) Multicanonical ab Inito QM/MM molecular dynamics simulation of a peptide in an aqueous environment. J Comp ...
This chapter introduces methodological developments such as the QM/MM framework and linear-scaling QM that make efficient calculations on large biomolecules ...
We developed a multicanonical ab initio QM/MM molecular dynamics simulation method to enhance conformational sampling of biomolecules in an aqueous environment.