Open Access
Editorial
Molecular simulations: past, present, and future (a Topical Issue in EPJB)
Published online: 05 January 2022
DOI: 10.1140/epjb/s10051-021-00249-x
The European Physical Journal B
Recent Progress and Emerging Trends in Molecular Dynamics
Giovanni Ciccotti, Christoph Dellago, Mauro Ferrario, Mark E. Tuckerman and Eduardo Hernandez (Guest editors)
Open Access
Empirical optimization of molecular simulation force fields by Bayesian inference
Published online: 17 December 2021
DOI: 10.1140/epjb/s10051-021-00234-4
Inverse design of isotropic pair potentials using digital alchemy with a generalized Fourier potential
Published online: 13 December 2021
DOI: 10.1140/epjb/s10051-021-00250-4
Multiple timescale molecular dynamics with very large time steps: avoidance of resonances
Published online: 29 November 2021
DOI: 10.1140/epjb/s10051-021-00226-4
Reaction coordinates in complex systems-a perspective
Published online: 12 November 2021
DOI: 10.1140/epjb/s10051-021-00233-5
Open Access
Collective variable-based enhanced sampling and machine learning
Published online: 20 October 2021
DOI: 10.1140/epjb/s10051-021-00220-w
Open Access
A journey through mapping space: characterising the statistical and metric properties of reduced representations of macromolecules
Published online: 12 October 2021
DOI: 10.1140/epjb/s10051-021-00205-9
Tyrosine kinases: complex molecular systems challenging computational methodologies
Published online: 11 October 2021
DOI: 10.1140/epjb/s10051-021-00207-7
Open Access
Challenges in modelling diffusiophoretic transport
Published online: 07 October 2021
DOI: 10.1140/epjb/s10051-021-00209-5
Open Access
Exploring the locking stage of NFGAILS amyloid fibrillation via transition manifold analysis
Published online: 30 September 2021
DOI: 10.1140/epjb/s10051-021-00200-0
Open Access
From adaptive resolution to molecular dynamics of open systems
Published online: 23 September 2021
DOI: 10.1140/epjb/s10051-021-00193-w
Open Access
A maximum caliber approach for continuum path ensembles
Published online: 23 September 2021
DOI: 10.1140/epjb/s10051-021-00154-3
Open Access
Comparing state-of-the-art approaches to back-calculate SAXS spectra from atomistic molecular dynamics simulations
Published online: 14 September 2021
DOI: 10.1140/epjb/s10051-021-00186-9
Open Access
Ultrafast dynamics with the exact factorization
Published online: 09 September 2021
DOI: 10.1140/epjb/s10051-021-00171-2
Open Access
Choice of damping coefficient in Langevin dynamics
Published online: 07 September 2021
DOI: 10.1140/epjb/s10051-021-00182-z
Extended Lagrangian Born–Oppenheimer molecular dynamics: from density functional theory to charge relaxation models
Published online: 11 August 2021
DOI: 10.1140/epjb/s10051-021-00151-6
Open Access
Liquid intrusion in and extrusion from non-wettable nanopores for technological applications
Published online: 10 August 2021
DOI: 10.1140/epjb/s10051-021-00170-3
Open Access
Invariance principles in the theory and computation of transport coefficients
Published online: 03 August 2021
DOI: 10.1140/epjb/s10051-021-00152-5
Open Access
Nested sampling for materials
Published online: 03 August 2021
DOI: 10.1140/epjb/s10051-021-00172-1
Open Access
Mass-Zero constrained dynamics and statistics for the shell model in magnetic field
Published online: 03 August 2021
DOI: 10.1140/epjb/s10051-021-00165-0
Open Access
Path-integral approximations to quantum dynamics
Published online: 28 July 2021
DOI: 10.1140/epjb/s10051-021-00155-2
Energetic and entropic considerations for coarse-graining
Published online: 27 July 2021
DOI: 10.1140/epjb/s10051-021-00153-4
A large deviation theory perspective on nanoscale transport phenomena
Published online: 20 July 2021
DOI: 10.1140/epjb/s10051-021-00164-1
Open Access
Dynamical nonequilibrium molecular dynamics reveals the structural basis for allostery and signal propagation in biomolecular systems
Published online: 20 July 2021
DOI: 10.1140/epjb/s10051-021-00157-0
Open Access
Machine learning potentials for extended systems: a perspective
Published online: 19 July 2021
DOI: 10.1140/epjb/s10051-021-00156-1
