Recent Progress and Emerging Trends in Molecular Dynamics
In this topical collection (25 articles)
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Regular Article - Computational Methods
Empirical optimization of molecular simulation force fields by Bayesian inference
Jürgen Köfinger, Gerhard Hummer Article:245 -
Regular Article - Statistical and Nonlinear Physics
Inverse design of isotropic pair potentials using digital alchemy with a generalized Fourier potential
Pengji Zhou, Sharon C. Glotzer Article:243 -
Topical Review - Computational Methods
Multiple timescale molecular dynamics with very large time steps: avoidance of resonances
C. R. A. Abreu, M. E. Tuckerman Article:231 -
Topical Review - Computational Methods
Reaction coordinates in complex systems-a perspective
Jutta Rogal Article:223 -
Topical Review - Computational Methods
Collective variable-based enhanced sampling and machine learning
Ming Chen Article:211 -
Regular Article - Computational Methods
A journey through mapping space: characterising the statistical and metric properties of reduced representations of macromolecules
Roberto Menichetti, Marco Giulini, Raffaello Potestio Article:204 -
Topical Review - Computational Methods
Tyrosine kinases: complex molecular systems challenging computational methodologies
Trayder Thomas, Benoît Roux Article:203 -
Topical Review - Computational Methods
Challenges in modelling diffusiophoretic transport
Simón Ramírez-Hinestrosa, Daan Frenkel Article:199 -
Regular Article - Computational Methods
Exploring the locking stage of NFGAILS amyloid fibrillation via transition manifold analysis
Andreas Bittracher, Johann Moschner, Beate Koksch… Article:195 -
Topical Review - Computational Methods
From adaptive resolution to molecular dynamics of open systems
Robinson Cortes-Huerto, Matej Praprotnik, Kurt Kremer… Article:189 -
Topical Review - Computational Methods
A maximum caliber approach for continuum path ensembles
Peter G. Bolhuis, Z. Faidon Brotzakis… Article:188 -
Regular Article - Computational Methods
Comparing state-of-the-art approaches to back-calculate SAXS spectra from atomistic molecular dynamics simulations
Mattia Bernetti, Giovanni Bussi Article:180 -
Regular Article - Computational Methods
Ultrafast dynamics with the exact factorization
Federica Agostini, E. K. U. Gross Article:179 -
Regular Article - Computational Methods
Choice of damping coefficient in Langevin dynamics
Robert D. Skeel, Carsten Hartmann Article:178 -
Topical Review - Computational Methods
Extended Lagrangian Born–Oppenheimer molecular dynamics: from density functional theory to charge relaxation models
Anders M. N. Niklasson Article:164 -
Topical Review - Statistical and Nonlinear Physics
Liquid intrusion in and extrusion from non-wettable nanopores for technological applications
Alberto Giacomello, Carlo Massimo Casciola… Article:163 -
Regular Article - Computational Methods
Invariance principles in the theory and computation of transport coefficients
Federico Grasselli, Stefano Baroni Article:160 -
Topical Review - Statistical and Nonlinear Physics
Nested sampling for materials
Livia B. Pártay, Gábor Csányi, Noam Bernstein Article:159 -
Topical Review - Computational Methods
Mass-Zero constrained dynamics and statistics for the shell model in magnetic field
D. D. Girardier, A. Coretti, G. Ciccotti, S. Bonella Article:158 -
Topical Review - Computational Methods
Path-integral approximations to quantum dynamics
Stuart C. Althorpe Article:155
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