Derivation and testing of explicit equations of motion for polymers described by internal coordinates
From MaRDI portal
Publication:923010
DOI10.1016/0021-9991(91)90210-CzbMath0711.92024OpenAlexW2085474355MaRDI QIDQ923010
V. E. Dorofeyev, Ruben A. Abagyan, Alexey K. Mazur
Publication date: 1991
Published in: Journal of Computational Physics (Search for Journal in Brave)
Full work available at URL: https://doi.org/10.1016/0021-9991(91)90210-c
Lagrange equationstorsion anglesalpha-helical conformationbond lengthsoligopeptidesimulating molecular dynamics of large moleculessystem of polymeric moleculesvalence angles
Related Items
Increasing the Time Step and Efficiency of Molecular Dynamics Simulations: Optimal Solutions for Equilibrium Simulations or Structure Refinement of Large Biomolecules ⋮ Compensating mass matrix potential for constrained molecular dynamics ⋮ An efficient algorithm for equations of motion of molecular dynamical systems ⋮ Canonical ensemble simulation of biopolymers using a coarse-grained articulated generalized divide-and-conquer scheme ⋮ Sampling of conformation space in torsion angle dynamics calculations ⋮ A fast recursive algorithm for molecular dynamics simulation ⋮ \textit{Ab initio} folding of peptides by the optimal-bias Monte Carlo minimization procedure ⋮ Simulating nanoscale functional motions of biomolecules
Cites Work