Concepedia
Biophysical Journal · 2013 · 102 citations · 43 references
Open access
Free EnergyProteinlipid InteractionArginine-rich Cell-penetrating PeptideBiochemistryPeptide EngineeringPore FormationLipid MovementBiophysics
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Molecular dynamics with coupling to an external bath
Herman J. C. Berendsen, Johan P. M. Postma, Wilfred F. van Gunsteren et al. · The Journal of Chemical Physics · 1984 · 30.3K citations · Full text
Vibronic Interaction, Thermodynamic Modelling, Engineering +13
Particle mesh Ewald: An <i>N</i>⋅log(<i>N</i>) method for Ewald sums in large systems
Tom Darden, Darrin M. York, Lee G. Pedersen · The Journal of Chemical Physics · 1993 · 29.8K citations · Full text
Numerical Analysis, Engineering, Electrostatic Energies +18
Canonical sampling through velocity rescaling
Giovanni Bussi, Davide Donadio, Michele Parrinello · The Journal of Chemical Physics · 2007 · 17.5K citations · Full text
Engineering, Canonical Distribution, New Molecular Dynamics +17
LINCS: A linear constraint solver for molecular simulations
Berk Hess, Henk Bekker, Herman J. C. Berendsen et al. · Journal of Computational Chemistry · 1997 · 16.6K citations
Linear Constraint Solver, Bond Constraints, Molecular Sciences +15
GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation
Berk Hess, Carsten Kutzner, David van der Spoel et al. · Journal of Chemical Theory and Computation · 2008 · 15.8K citations
Cluster Computing, Engineering, Molecular Biology +21