Adaptive resolution molecular dynamics technique: Down to the essential

Open-Boundary Molecular Dynamics of a DNA Molecule in a Hybrid Explicit/Implicit Salt Solution

(2018) Julija Zavadlav et al.   BIOPHYSICAL JOURNAL

Grand Canonical adaptive resolution simulation for molecules with electrons: A theoretical framework based on physical consistency

(2018) Luigi Delle Site   COMPUTER PHYSICS COMMUNICATIONS

Probing spatial locality in ionic liquids with the grand canonical adaptive resolution molecular dynamics technique

(2018) B. Shadrack Jabes et al.   JOURNAL OF CHEMICAL PHYSICS

Using force-based adaptive resolution simulations to calculate solvation free energies of amino acid sidechain analogues

(2017) Raffaele Fiorentini et al.   JOURNAL OF CHEMICAL PHYSICS

Towards open boundary molecular dynamics simulation of ionic liquids

(2017) Christian Krekeler et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Path integral-GC-AdResS simulation of a large hydrophobic solute in water: a tool to investigate the interplay between local microscopic structures and quantum delocalization of atoms in space

(2017) Animesh Agarwal et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Molecular systems with open boundaries: Theory and simulation

(2017) Luigi Delle Site et al.   PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS

Deciphering the dynamics of star molecules in shear flow

(2017) Jurij Sablić et al.   Soft Matter

Order and interactions in DNA arrays: Multiscale molecular dynamics simulation

(2017) Julija Zavadlav et al.   Scientific Reports

Grand-Canonical Adaptive Resolution Centroid Molecular Dynamics: Implementation and application

(2016) Animesh Agarwal et al.   COMPUTER PHYSICS COMMUNICATIONS

Open boundary molecular dynamics

(2015) R. Delgado-Buscalioni et al.   European Physical Journal-Special Topics

Path integral molecular dynamics within the grand canonical-like adaptive resolution technique: Simulation of liquid water

(2015) Animesh Agarwal et al.   JOURNAL OF CHEMICAL PHYSICS

Statistical mechanics of Hamiltonian adaptive resolution simulations

(2015) P. Español et al.   JOURNAL OF CHEMICAL PHYSICS

The adaptive buffered force QM/MM method in the CP2K and AMBER software packages

(2015) Letif Mones et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Molecular dynamics in a grand ensemble: Bergmann–Lebowitz model and adaptive resolution simulation

(2015) Animesh Agarwal et al.   NEW JOURNAL OF PHYSICS

Chemical potential of liquids and mixtures via adaptive resolution simulation

(2014) Animesh Agarwal et al.   JOURNAL OF CHEMICAL PHYSICS

Hamiltonian Adaptive Resolution Simulation for Molecular Liquids

(2013) Raffaello Potestio et al.   PHYSICAL REVIEW LETTERS

Monte Carlo Adaptive Resolution Simulation of Multicomponent Molecular Liquids

(2013) Raffaello Potestio et al.   PHYSICAL REVIEW LETTERS

Grand-Canonical-like Molecular-Dynamics Simulations by Using an Adaptive-Resolution Technique

(2013) Han Wang et al.   Physical Review X

Force Fields for Studying the Structure and Dynamics of Ionic Liquids: A Critical Review of Recent Developments

(2012) Florian Dommert et al.   CHEMPHYSCHEM

Adaptive Resolution Simulation (AdResS): A Smooth Thermodynamic and Structural Transition from Atomistic to Coarse Grained Resolution and Vice Versa in a Grand Canonical Fashion

(2012) Han Wang et al.   Journal of Chemical Theory and Computation

Adaptive resolution molecular dynamics simulation through coupling to an internal particle reservoir

(2012) S. Fritsch et al.   PHYSICAL REVIEW LETTERS

Communication: On the locality of Hydrogen bond networks at hydrophobic interfaces

(2010) Bradley P. Lambeth et al.   JOURNAL OF CHEMICAL PHYSICS

Coupling different levels of resolution in molecular simulations

(2010) Simón Poblete et al.   JOURNAL OF CHEMICAL PHYSICS

Classical to Path-Integral Adaptive Resolution in Molecular Simulation: Towards a Smooth Quantum-Classical Coupling

(2010) A. B. Poma et al.   PHYSICAL REVIEW LETTERS

Modeling diffusive dynamics in adaptive resolution simulation of liquid water

(2008) Silvina Matysiak et al.   JOURNAL OF CHEMICAL PHYSICS

Conservative Algorithm for an Adaptive Change of Resolution in Mixed Atomistic/Coarse-Grained Multiscale Simulations

(2008) Andreas Heyden et al.   Journal of Chemical Theory and Computation

Multiscale Simulation of Soft Matter: From Scale Bridging to Adaptive Resolution

(2007) Matej Praprotnik et al.   Annual Review of Physical Chemistry