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swMATH18651MaRDI QIDQ30483

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Related Items (76)

Large-scale molecular dynamics simulation of flow under complex structure of endothelial glycocalyx ⋮ Periodic boundary conditions for arbitrary deformations in molecular dynamics simulations ⋮ Computational study of thermal dependence of accommodation coefficients in a nano-channel and the prediction of velocity profiles ⋮ Multiscale Hybrid Modeling of Proteins in Solvent: SARS-CoV2 Spike Protein as Test Case for Lattice Boltzmann – All Atom Molecular Dynamics Coupling ⋮ Dynamic pull-in instability of multilayer graphene NEMSs: non-classical continuum model and molecular dynamics simulations ⋮ Molecular advection-diffusion through graphene nanopores ⋮ The loading history and crystal orientation effects on the size-dependency of single crystal diamond properties ⋮ Accuracy limits of the blob model for a flexible polymer confined inside a cylindrical nano-channel ⋮ Folding of multi-layer graphene sheets induced by van der Waals interaction ⋮ Hydrophobic collapse in (in silico) protein folding ⋮ Efficient perturbation analysis of elastic network models -- application to acetylcholinesterase of T. Californica ⋮ SDPBS web server for calculation of electrostatics of ionic solvated biomolecules ⋮ Molecular Geometry and Molecular Graphics: Natta’s Polypropylene and Beyond ⋮ Vibration of carbon nanotubes with defects: order reduction methods ⋮ A treecode-accelerated boundary integral Poisson-Boltzmann solver for electrostatics of solvated biomolecules ⋮ Numerical methods for the Poisson-Fermi equation in electrolytes ⋮ A stochastic thermostat algorithm for coarse-grained thermomechanical modeling of large-scale soft matters: theory and application to microfilaments ⋮ Multiscale universal interface: a concurrent framework for coupling heterogeneous solvers ⋮ Collective Mode Mining from Molecular Dynamics Simulations: A Comparative Approach ⋮ SDPhound, a mutual information-based method to investigate specificity-determining positions ⋮ Atomistic insights into dislocation-based mechanisms of void growth and coalescence ⋮ A boundary element formulation of protein electrostatics with explicit ions ⋮ Unnamed Item ⋮ Mechanics of water pore formation in lipid membrane under electric field ⋮ Molecular dynamics simulation of peeling a DNA molecule on substrate ⋮ Using computational approaches to study dengue virus capsid assembly ⋮ The fuzzy oil drop model, based on hydrophobicity density distribution, generalizes the influence of water environment on protein structure and function ⋮ DelEnsembleElec: Computing Ensemble-Averaged Electrostatics Using DelPhi ⋮ A fast mollified impulse method for biomolecular atomistic simulations ⋮ Combined grain size, strain rate and loading condition effects on mechanical behavior of nanocrystalline Cu under high strain rates ⋮ Minimal formulation of joint motion for biomechanisms ⋮ Computing Localized Representations of the Kohn--Sham Subspace Via Randomization and Refinement ⋮ Quantum Dynamics with the Parallel Transport Gauge ⋮ Biomolecular electrostatics using a fast multipole BEM on up to 512 GPUs and a billion unknowns ⋮ Implication of crystal water molecules in inhibitor binding at ALR2 active site ⋮ Multiscale modeling using goal-oriented adaptivity and numerical homogenization. I: Mathematical formulation and numerical results ⋮ Visualization in Medicine and Life Sciences II. Progress and New Challenges. Selected papers based on the presentations at the second international workshop, VMLS, Bremerhaven, Germany, June 22--24, 2009 ⋮ Understanding the intracellular-to-extracellular localization switch of polyhydroxybutyrate polymerase in \textit{Pseudomonas} backgrounds as a microevolutionary process ⋮ Adaptive multiscale modeling of polymeric materials with Arlequin coupling and goals algorithms ⋮ Insights into the molecular mechanisms of protein-ligand interactions by molecular docking and molecular dynamics simulation: a case of oligopeptide binding protein ⋮ Molecular dynamics simulation study on the structural stabilities of polyglutamine peptides ⋮ Minimizing the object dimensions in circle and sphere packing problems ⋮ Combined MPM-DEM for Simulating the Interaction Between Solid Elements and Fluid Particles ⋮ Self-Propelled Jump Regime in Nanoscale Droplet Collisions: A Molecular Dynamics Study ⋮ Metadynamics study of mutant human interferon-gamma forms ⋮ Myoglobin ligand gate mechanism analysis by a novel 3D visualization technique ⋮ Co-evolution and information signals in biological sequences ⋮ Using sacrificial cell spheroids for the bioprinting of perfusable 3D tissue and organ constructs: a computational study ⋮ Armchair or Zigzag? A tool for characterizing graphene edge ⋮ Fast analysis of molecular dynamics trajectories with graphics processing units -- radial distribution function histogramming ⋮ A study of mechanical properties of pure and nitrogen-doped ultrananocrystalline diamond films under various loading conditions ⋮ Browndye: A software package for Brownian dynamics ⋮ Coupled applications on distributed resources ⋮ Unnamed Item ⋮ Ribosome Builder: a software project to simulate the ribosome ⋮ Visualizing the dual space of biological molecules ⋮ A novel canonical dual computational approach for prion AGAAAAGA amyloid fibril molecular modeling ⋮ Geometry-guided computation of 3D electrostatics for large biomolecules ⋮ Disentanglement via Entanglement: A Unified Method for Wannier Localization ⋮ Evolutionary de Rham-Hodge method ⋮ Analyzing the sequence-structure relationship of a library of local structural prototypes ⋮ PROSIGN: a method for protein secondary structure assignment based on three-dimensional coordinates of consecutive \(C_\alpha \) atoms ⋮ Structural and energetic comparison of the complexes of aminoglycosides with the model of the ribosomal A-site ⋮ Petri nets formalism facilitates analysis of complex biomolecular structural data ⋮ Large deformation and fracture mechanics of a beta-helical protein nanotube: Atomistic and continuum modeling ⋮ A comparative molecular dynamics-phase-field modeling approach to brittle fracture ⋮ Analyses of tensile deformation of nanocrystalline \(\alpha-\text{Fe}_2\text{O}_3+fcc-\)Al composites using molecular dynamics simulations ⋮ Window Proper Orthogonal Decomposition: Application to Continuum and Atomistic Data ⋮ ESPResSo 3.1: Molecular Dynamics Software for Coarse-Grained Models ⋮ Modelling excess surface energy in dry and wetted calcite systems ⋮ Viral capsid nanoindentation simulations using octree-type data structures ⋮ Statistical Mechanical Theory of Protein Folding in Water Environment ⋮ Revisiting chameleon sequences in the protein data bank ⋮ Algorithmic challenges in computational molecular biophysics ⋮ NAMD2: Greater scalability for parallel molecular dynamics ⋮ Topological data analysis for the energy and stability of endohedral metallofullerenes

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