[HTML][HTML] Multi-body effects in a coarse-grained protein force field
The use of coarse-grained (CG) models is a popular approach to study complex
biomolecular systems. By reducing the number of degrees of freedom, a CG model can …
biomolecular systems. By reducing the number of degrees of freedom, a CG model can …
[HTML][HTML] Adversarial-residual-coarse-graining: Applying machine learning theory to systematic molecular coarse-graining
AEP Durumeric, GA Voth - The Journal of chemical physics, 2019 - pubs.aip.org
We utilize connections between molecular coarse-graining (CG) approaches and implicit
generative models in machine learning to describe a new framework for systematic …
generative models in machine learning to describe a new framework for systematic …
Understanding three-body contributions to coarse-grained force fields
C Scherer, D Andrienko - Physical Chemistry Chemical Physics, 2018 - pubs.rsc.org
Coarse-graining is a systematic reduction of the number of degrees of freedom used to
describe a system of interest. Coarse-graining can be thought of as a projection on the …
describe a system of interest. Coarse-graining can be thought of as a projection on the …
Coarse-graining of polyisoprene melts using inverse Monte Carlo and local density potentials
N Shahidi, A Chazirakis, V Harmandaris… - The Journal of …, 2020 - pubs.aip.org
Bottom-up coarse-graining of polymers is commonly performed by matching structural order
parameters such as distribution of bond lengths, bending and dihedral angles, and pair …
parameters such as distribution of bond lengths, bending and dihedral angles, and pair …
Tables to LaTeX: structure and content extraction from scientific tables
Scientific documents contain tables that list important information in a concise fashion.
Structure and content extraction from tables embedded within PDF research documents is a …
Structure and content extraction from tables embedded within PDF research documents is a …
[HTML][HTML] Dual-potential approach for coarse-grained implicit solvent models with accurate, internally consistent energetics and predictive transferability
KM Lebold, WG Noid - The Journal of Chemical Physics, 2019 - pubs.aip.org
The dual-potential approach promises coarse-grained (CG) models that accurately
reproduce both structural and energetic properties, while simultaneously providing …
reproduce both structural and energetic properties, while simultaneously providing …
[HTML][HTML] Systematic study of temperature and density variations in effective potentials for coarse-grained models of molecular liquids
KM Lebold, WG Noid - The Journal of Chemical Physics, 2019 - pubs.aip.org
Due to their computational efficiency, coarse-grained (CG) models are widely adopted for
modeling soft materials. As a consequence of averaging over atomistic details, the effective …
modeling soft materials. As a consequence of averaging over atomistic details, the effective …
ICDAR 2021 competition on scientific table image recognition to LaTeX
Tables present important information concisely in many scientific documents. Visual features
like mathematical symbols, equations, and spanning cells make structure and content …
like mathematical symbols, equations, and spanning cells make structure and content …
Insight into the Density-Dependence of Pair Potentials for Predictive Coarse-Grained Models
MC Lesniewski, WG Noid - The Journal of Physical Chemistry B, 2024 - ACS Publications
We investigate the temperature-and density-dependence of effective pair potentials for 1-site
coarse-grained (CG) models of two industrial solvents, 1, 4-dioxane and tetrahydrofuran. We …
coarse-grained (CG) models of two industrial solvents, 1, 4-dioxane and tetrahydrofuran. We …
Polybutadiene copolymers via atomistic and systematic coarse-grained simulations
A Rissanou, A Chazirakis, P Polinska, C Burkhart… - …, 2021 - ACS Publications
The systematic coarse graining of polymeric systems is a usual route in order to extend the
range of spatiotemporal scales and systems accessible to molecular simulations. Here, we …
range of spatiotemporal scales and systems accessible to molecular simulations. Here, we …