Advantages and challenges in coupling an ideal gas to atomistic models in adaptive resolution simulations

Statistical mechanics of Hamiltonian adaptive resolution simulations

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

A unified framework for force-based and energy-based adaptive resolution simulations

(2014) Karsten Kreis et al.   EPL

Chemical potential of liquids and mixtures via adaptive resolution simulation

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

Perspective: Coarse-grained models for biomolecular systems

(2013) W. G. Noid   JOURNAL OF CHEMICAL PHYSICS

Dual translocation pathways in smectic liquid crystals facilitated by molecular flexibility

(2013) Biswaroop Mukherjee et al.   PHYSICAL REVIEW E

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

Optimization of an Elastic Network Augmented Coarse Grained Model to Study CCMV Capsid Deformation

(2013) Christoph Globisch et al.   PLoS One

ESPResSo++: A modern multiscale simulation package for soft matter systems

(2012) Jonathan D. Halverson et al.   COMPUTER PHYSICS COMMUNICATIONS

Quantum locality and equilibrium properties in low-temperature parahydrogen: A multiscale simulation study

(2012) R. Potestio et al.   JOURNAL OF CHEMICAL PHYSICS

Kirkwood–Buff Analysis of Liquid Mixtures in an Open Boundary Simulation

(2012) Debashish Mukherji et al.   Journal of Chemical Theory and Computation

Structure Formation of Toluene around C60: Implementation of the Adaptive Resolution Scheme (AdResS) into GROMACS

(2012) Sebastian Fritsch et al.   Journal of Chemical Theory and Computation

Derivation of Coarse Grained Models for Multiscale Simulation of Liquid Crystalline Phase Transitions

(2012) Biswaroop Mukherjee et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

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

Comment on “Adaptive Multiscale Molecular Dynamics of Macromolecular Fluids”

(2011) M. Praprotnik et al.   PHYSICAL REVIEW LETTERS

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

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

Coarse-Grained Description of Protein Internal Dynamics: An Optimal Strategy for Decomposing Proteins in Rigid Subunits

(2009) R. Potestio et al.   BIOPHYSICAL JOURNAL

Comparative atomistic and coarse-grained study of water: What do we lose by coarse-graining?

(2009) Han Wang et al.   EUROPEAN PHYSICAL JOURNAL E

Mori–Zwanzig formalism as a practical computational tool

(2009) Carmen Hijón et al.   FARADAY DISCUSSIONS

Versatile Object-Oriented Toolkit for Coarse-Graining Applications

(2009) Victor Rühle et al.   Journal of Chemical Theory and Computation

Small- and Large-Scale Conformational Changes of Adenylate Kinase: A Molecular Dynamics Study of the Subdomain Motion and Mechanics

(2008) Francesco Pontiggia et al.   BIOPHYSICAL JOURNAL

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

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