77 papers found
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Extrapolation and interpolation strategies for efficiently estimating structural observables as a function of temperature and density
Computational Investigation of Correlations in Adsorbate Entropy for Pure-Silica Zeolite Adsorbents
Flat-histogram extrapolation as a useful tool in the age of big data
Chemometric outlier classification of 2D-NMR spectra to enable higher order structure characterization of protein therapeutics
Symmetry-Based Crystal Structure Enumeration in Two Dimensions
Dynamic arrest of adhesive hard rod dispersions
Grand canonical inverse design of multicomponent colloidal crystals
Improving the efficiency of Monte Carlo simulations of ions using expanded grand canonical ensembles
Using symmetry to elucidate the importance of stoichiometry in colloidal crystal assembly
Evaluating the Effects of Hinge Flexibility on the Solution Structure of Antibodies at Concentrated Conditions
On the virial coefficients of confined fluids: Analytic expressions for the thermodynamic properties of hard particles with attractions in slit and cylindrical pores to second order
Designing molecular building blocks for the self-assembly of complex porous networks
The ninth industrial fluid properties simulation challenge
WITHDRAWN: Evaluating the Effects of Hinge Flexibility on the Solution Structure of Antibodies at Concentrated Conditions
Monte Carlo simulation of cylinders with short-range attractions
A methodology to calculate small-angle scattering profiles of macromolecular solutions from molecular simulations in the grand-canonical ensemble
Predicting structural properties of fluids by thermodynamic extrapolation
Molecular simulation of capillary phase transitions in flexible porous materials
FEASST: Free Energy and Advanced Sampling Simulation Toolkit
Assembly of three-dimensional binary superlattices from multi-flavored particles
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