about
Corresponding functional dynamics across the Hsp90 Chaperone family: insights from a multiscale analysis of MD simulationsPiSQRD: a web server for decomposing proteins into quasi-rigid dynamical domainsMechanical and assembly units of viral capsids identified via quasi-rigid domain decompositionAdaptive resolution simulation of a biomolecule and its hydration shell: Structural and dynamical properties.Knotted vs. unknotted proteins: evidence of knot-promoting loopsTwo Adhesive Sites Can Enhance the Knotting Probability of DNA.ALADYN: a web server for aligning proteins by matching their large-scale motion.Toward Hamiltonian Adaptive QM/MM: Accurate Solvent Structures Using Many-Body Potentials.From Classical to Quantum and Back: A Hamiltonian Scheme for Adaptive Multiresolution Classical/Path-Integral Simulations.From classical to quantum and back: Hamiltonian adaptive resolution path integral, ring polymer, and centroid molecular dynamics.Open Boundary Simulations of Proteins and Their Hydration Shells by Hamiltonian Adaptive Resolution Scheme.Using force-based adaptive resolution simulations to calculate solvation free energies of amino acid sidechain analogues.Erratum: "Adaptive resolution simulation of a biomolecule and its hydration shell: Structural and dynamical properties" [J. Chem. Phys. 142, 195101 (2015)].Adaptive resolution simulation of oligonucleotides.Communication: Kirkwood-Buff integrals in the thermodynamic limit from small-sized molecular dynamics simulations.A multi-resolution model to capture both global fluctuations of an enzyme and molecular recognition in the ligand-binding site.Adaptive Resolution Simulations with Self-Adjusting High-Resolution Regions.Hamiltonian adaptive resolution simulation for molecular liquids.The relative entropy is fundamental to adaptive resolution simulationsFinite-size integral equations in the theory of liquids and the thermodynamic limit in computer simulationsA unified framework for force-based and energy-based adaptive resolution simulationsSpatially Resolved Thermodynamic Integration: An Efficient Method To Compute Chemical Potentials of Dense FluidsConcurrent coupling of realistic and ideal models of liquids and solids in Hamiltonian adaptive resolution simulationsCombined Experimental and Theoretical Investigation of Heating Rate on Growth of Iron Oxide NanoparticlesRole of Bending Energy and Knot Chirality in Knot Distribution and Their Effective Interaction along Stretched Semiflexible PolymersDiscretized knot motion on a tensioned fiber induced by transverse wavesFolding of small knotted proteins: Insights from a mean field coarse-grained modelStatistical mechanics of Hamiltonian adaptive resolution simulationsNuclear Quantum Effects in Water: A Multiscale StudyMonte Carlo Adaptive Resolution Simulation of Multicomponent Molecular LiquidsQuantum locality and equilibrium properties in low-temperature parahydrogen: A multiscale simulation studyRandom Matrix Approach to Collective Behavior and Bulk Universality in Protein DynamicsOpen-Boundary Molecular Mechanics/Coarse-Grained Framework for Simulations of Low-Resolution G-Protein-Coupled Receptor-Ligand ComplexesOptimal Coarse-Grained Site Selection in Elastic Network Models of BiomoleculesA deep learning approach to the structural analysis of proteinsSteering a solute between coexisting solvation states: Revisiting nonequilibrium work relations and the calculation of free energy differencesTackling the Limitations of Copolymeric Small Interfering RNA Delivery Agents by a Combined Experimental-Computational ApproachComputational methods in the study of self-entangled proteins: a critical appraisalEnvisioning data sharing for the biocomputing communitySearching the Optimal Folding Routes of a Complex Lasso Protein
P50
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P50
description
hulumtues
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հետազոտող
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Raffaello Potestio
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Raffaello Potestio
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Raffaello Potestio
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Raffaello Potestio
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Raffaello Potestio
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label
Raffaello Potestio
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Raffaello Potestio
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Raffaello Potestio
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Raffaello Potestio
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Raffaello Potestio
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Raffaello Potestio
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Raffaello Potestio
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Raffaello Potestio
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P1053
H-6457-2013
P106
P21
P2456
P31
P3829
P496
0000-0001-6408-9380