WG Noid - The Journal of chemical physics, 2013 - pubs.aip.org
By focusing on essential features, while averaging over less important details, coarse- grained (CG) models provide significant computational and conceptual advantages with …
Multiscale modelling of soft matter is an emerging field that has made rapid progress in the past decade. Several methods for systematic coarse-graining of molecular liquids and soft …
JF Rudzinski, WG Noid - The Journal of chemical physics, 2011 - pubs.aip.org
Coarse-grained (CG) models enable highly efficient simulations of complex processes that cannot be effectively studied with more detailed models. CG models are often parameterized …
NJH Dunn, WG Noid - The Journal of chemical physics, 2015 - pubs.aip.org
The present work investigates the capability of bottom-up coarse-graining (CG) methods for accurately modeling both structural and thermodynamic properties of all-atom (AA) models …
In the last few decades, computer simulations have become a fundamental tool in the field of soft matter science, allowing researchers to investigate the properties of a large variety of …
A new one-site coarse-grained model for water: Bottom-up many-body projected water (BUMPer). I. General theory and model | The Journal of Chemical Physics | AIP Publishing Skip to Main …
Z Xia, DR Bell, Y Shi, P Ren - The Journal of Physical Chemistry B, 2013 - ACS Publications
RNAs form complex secondary and three-dimensional structures, and their biological functions highly rely on their structures and dynamics. Here we developed a general coarse …
GG Rondina, MC Böhm… - Journal of Chemical …, 2020 - ACS Publications
We cast the acceleration of the dynamics of coarse-grained polymer models, or, conversely, the decrease in monomer friction in terms of excess entropy differences between different …
Deriving transferable pair potentials from experimental neutron and X-ray scattering measurements has been a longstanding challenge in condensed matter physics. State-of …