Cargando…

Calculation of Diffusion Coefficients through Coarse-Grained Simulations Using the Automated-Fragmentation-Parametrization Method and the Recovery of Wilke–Chang Statistical Correlation

[Image: see text] We introduce a model for the calculation of diffusion coefficients using dissipative particle dynamics coarse-grained molecular simulations. We validate the model on experimental diffusion data of small organics and drug-like molecules in water. The new model relies on our automate...

Descripción completa

Detalles Bibliográficos
Autores principales:	Fraaije, Johannes G. E. M., van Male, Jan, Becherer, Paul, Serral Gracià, Rubèn
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2017
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5997386/ https://www.ncbi.nlm.nih.gov/pubmed/29272586 http://dx.doi.org/10.1021/acs.jctc.7b01093

Ejemplares similares

A New Coarse-Grained Model for E. coli Cytoplasm: Accurate Calculation of the Diffusion Coefficient of Proteins and Observation of Anomalous Diffusion
por: Hasnain, Sabeeha, et al.
Publicado: (2014)

Solvation free energies and partition coefficients with the coarse-grained and hybrid all-atom/coarse-grained MARTINI models
por: Genheden, Samuel
Publicado: (2017)

Composite multiscale chemical informatics for formulations: challenges and solutions
por: Fraaije, Johannes GEM, et al.
Publicado: (2011)

Chaos and coarse graining in statistical mechanics
por: Castiglione, Patrizia, et al.
Publicado: (2008)

Dr. William Henderson Wilkes
Publicado: (1896)

All-atom/coarse-grained hybrid predictions of distribution coefficients in SAMPL5
por: Genheden, Samuel, et al.
Publicado: (2016)

Alkane/Water Partition Coefficient Calculation Based on the Modified AM1 Method and Internal Hydrogen Bonding Sampling Using COSMO-RS
por: Petris, Panagiotis C., et al.
Publicado: (2021)

John Wilkes and the Foundling Hospital at Aylesbury
por: Fildes, Valerie
Publicado: (1981)

Coarse-grained statistics for attributing criticality to heterogeneous neural networks
por: Corcoran, Thomas Gregory, et al.
Publicado: (2011)

Asymmetry, Abstraction, and Autonomy: Justifying Coarse-Graining in Statistical Mechanics
por: Robertson, Katie
Publicado: (2020)

Calculation of therapeutic antibody viscosity with coarse-grained models, hydrodynamic calculations and machine learning-based parameters
por: Lai, Pin-Kuang, et al.
Publicado: (2021)

Wilke’s syndrome. A rare cause of duodenal obstruction
por: Lorentziadis, Michael L.
Publicado: (2011)

Wilkes Stage IV Internal Derangement-An Osteochondromatosis of Condyle
por: Pandyan, Deepak A, et al.
Publicado: (2019)

Automated Optimization of Water–Water Interaction Parameters for a Coarse-Grained Model
por: Fogarty, Joseph C., et al.
Publicado: (2014)

Exploring a coarse-grained distributive strategy for finite-difference Poisson–Boltzmann calculations
por: Hsieh, Meng-Juei, et al.
Publicado: (2010)

Robust estimates of location : Festschrift Wilks (Samuel S): survey and advances
por: Andrews, D F, et al.
Publicado: (1972)

Fingerprinting Proterozoic Bedrock in Interior Wilkes Land, East Antarctica
por: Maritati, Alessandro, et al.
Publicado: (2019)

The adoption of repeated measurement of variance analysis and Shapiro—Wilk test
por: Wei, Jie
Publicado: (2022)

The automated optimisation of a coarse-grained force field using free energy data
por: Caceres-Delpiano, Javier, et al.
Publicado: (2021)

cgRNASP: coarse-grained statistical potentials with residue separation for RNA structure evaluation
por: Tan, Ya-Lan, et al.
Publicado: (2023)

Sentencia HCJ 2481/93 Dayan v. Wilk: Suprema corte de Israel /
Publicado: (2017)

Coarse Grained Parallel Function Evaluation
por: Rulon, P, et al.
Publicado: (1992)

The power of coarse graining in biomolecular simulations
por: Ingólfsson, Helgi I, et al.
Publicado: (2014)

Multiconfigurational Coarse-Grained Molecular Dynamics
por: Sharp, Morris E., et al.
Publicado: (2019)

Thermodynamics of the Coarse-Graining Master Equation
por: Schaller, Gernot, et al.
Publicado: (2020)

De Sitter stability and coarse graining
por: Markkanen, T.
Publicado: (2018)

STABILITYSOFT: A new online program to calculate parametric and non‐parametric stability statistics for crop traits
por: Pour‐Aboughadareh, Alireza, et al.
Publicado: (2019)

Calculation of accurate small angle X-ray scattering curves from coarse-grained protein models
por: Stovgaard, Kasper, et al.
Publicado: (2010)

Automated Coarse-Grained Mapping Algorithm for the Martini Force Field and Benchmarks for Membrane–Water Partitioning
por: Potter, Thomas D., et al.
Publicado: (2021)

Comparison of non-parametric methods for ungrouping coarsely aggregated data
por: Rizzi, Silvia, et al.
Publicado: (2016)

Unwrapping NPT Simulations to Calculate Diffusion Coefficients
por: Bullerjahn, Jakob Tómas, et al.
Publicado: (2023)

Fast Calculation of Protein–Protein Binding Free Energies Using Umbrella Sampling with a Coarse-Grained Model
por: Patel, Jagdish Suresh, et al.
Publicado: (2017)

Coarse-Grained Simulation of Myosin-V Movement
por: Katsimitsoulia, Zoe, et al.
Publicado: (2012)

Multiscale Coarse-Graining of the Protein Energy Landscape
por: Hills, Ronald D., et al.
Publicado: (2010)

Coarse graining and first-order phase transitions
por: Berges, J., et al.
Publicado: (1996)

Coarse-graining of the dynamics seen in neural networks
por: Ben-Tal, Alona, et al.
Publicado: (2013)

Coarse-Grained Prediction of RNA Loop Structures
por: Liu, Liang, et al.
Publicado: (2012)

Coarse-graining as a downward causation mechanism
por: Flack, Jessica C.
Publicado: (2017)

A coarse-grained model for DNA origami
por: Reshetnikov, Roman V, et al.
Publicado: (2018)

Coarse-Grained Simulations of Aqueous Thermoresponsive Polyethers
por: Raubenolt, Bryan, et al.
Publicado: (2018)

Cannot write session to /tmp/vufind_sessions/sess_ua4i0vmpt2cj3danmk2o2eslg8