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Modelling aggregates of cetyltrimethylammonium bromide on gold surfaces using dissipative particle dynamics simulations
– Molecular Simulation
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Binding curve of the beryllium dimer using similarity-transformed FCIQMC: Spectroscopic accuracy with triple-zeta basis sets.
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Numerical analysis of first-passage processes in finite Markov chains exhibiting metastability
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First-principles design of a single-atom–alloy propane dehydrogenation catalyst
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Estimation of the equilibrium free energy for glasses using the Jarzynski equality.
– The Journal of Chemical Physics
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Computational drug repositioning for ischemic stroke: neuroprotective drug discovery
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Transcriptional drug repositioning and cheminformatics approach for differentiation therapy of leukaemia cells.
– Sci Rep
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Graph transformation and shortest paths algorithms for finite Markov chains
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Effect of social distancing on super-spreading diseases: why pandemics modelling is more challenging than molecular simulation
– Molecular Physics: An International Journal at the Interface Between Chemistry and Physics
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Resolution of Low-Energy States in Spin-Exchange Transition-Metal Clusters: Case Study of Singlet States in [Fe(III)<inf>4</inf>S<inf>4</inf>] Cubanes
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Side-Chain Polarity Modulates the Intrinsic Conformational Landscape of Model Dipeptides.
– The Journal of Physical Chemistry B: Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter
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Signatures of the BCS-BEC crossover in the yrast spectra of Fermi quantum rings
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Long-ranged correlations in large deviations of local clustering.
– Physical Review E
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Reduced variance analysis of molecular dynamics simulations by linear combination of estimators
– Journal of Chemical Physics
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Nucleosome plasticity is a critical element of chromatin liquid–liquid phase separation and multivalent nucleosome interactions
– Nature communications
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Comparison of structure- and ligand-based scoring functions for deep generative models: a GPCR case study
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Computational Amperometry of Nanoscale Capacitors in Molecular Simulations.
– The journal of physical chemistry letters
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Free energies of crystals computed using Einstein crystal with fixed center of mass and differing spring constants
– Journal of Chemical Physics
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