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
Regular Article - Computational Methods
Empirical optimization of molecular simulation force fields by Bayesian inference
Published online: 17 December 2021
DOI: 10.1140/epjb/s10051-021-00234-4
Regular Article - Statistical and Nonlinear Physics
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
Topical Review - Computational Methods
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
Topical Review - Computational Methods
Reaction coordinates in complex systems-a perspective
Published online: 12 November 2021
DOI: 10.1140/epjb/s10051-021-00233-5
Open Access
Topical Review - Computational Methods
Collective variable-based enhanced sampling and machine learning
Published online: 20 October 2021
DOI: 10.1140/epjb/s10051-021-00220-w
Open Access
Regular Article - Computational Methods
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
Topical Review - Computational Methods
Tyrosine kinases: complex molecular systems challenging computational methodologies
Published online: 11 October 2021
DOI: 10.1140/epjb/s10051-021-00207-7
Open Access
Topical Review - Computational Methods
Challenges in modelling diffusiophoretic transport
Published online: 07 October 2021
DOI: 10.1140/epjb/s10051-021-00209-5
Open Access
Regular Article - Computational Methods
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
Topical Review - Computational Methods
From adaptive resolution to molecular dynamics of open systems
Published online: 23 September 2021
DOI: 10.1140/epjb/s10051-021-00193-w
Open Access
Topical Review - Computational Methods
A maximum caliber approach for continuum path ensembles
Published online: 23 September 2021
DOI: 10.1140/epjb/s10051-021-00154-3
Open Access
Regular Article - Computational Methods
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
Regular Article - Computational Methods
Ultrafast dynamics with the exact factorization
Published online: 09 September 2021
DOI: 10.1140/epjb/s10051-021-00171-2
Open Access
Regular Article - Computational Methods
Choice of damping coefficient in Langevin dynamics
Published online: 07 September 2021
DOI: 10.1140/epjb/s10051-021-00182-z
Topical Review - Computational Methods
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
Topical Review - Statistical and Nonlinear Physics
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
Regular Article - Computational Methods
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
Topical Review - Statistical and Nonlinear Physics
Nested sampling for materials
Published online: 03 August 2021
DOI: 10.1140/epjb/s10051-021-00172-1
Open Access
Topical Review - Computational Methods
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
Topical Review - Computational Methods
Path-integral approximations to quantum dynamics
Published online: 28 July 2021
DOI: 10.1140/epjb/s10051-021-00155-2
Topical Review - Computational Methods
Energetic and entropic considerations for coarse-graining
Published online: 27 July 2021
DOI: 10.1140/epjb/s10051-021-00153-4
Topical Review - Statistical and Nonlinear Physics
A large deviation theory perspective on nanoscale transport phenomena
Published online: 20 July 2021
DOI: 10.1140/epjb/s10051-021-00164-1
Open Access
Topical Review - Computational Methods
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
Topical Review - Computational Methods
Machine learning potentials for extended systems: a perspective
Published online: 19 July 2021
DOI: 10.1140/epjb/s10051-021-00156-1
