04425nam 2201393z- 450 991055758720332120220111(CKB)5400000000043776(oapen)https://directory.doabooks.org/handle/20.500.12854/77162(oapen)doab77162(EXLCZ)99540000000004377620202201d2021 |y 0engurmn|---annantxtrdacontentcrdamediacrrdacarrierAdvances in Molecular SimulationBasel, SwitzerlandMDPI - Multidisciplinary Digital Publishing Institute20211 online resource (288 p.)3-0365-2710-9 3-0365-2711-7 Molecular simulations are commonly used in physics, chemistry, biology, material science, engineering, and even medicine. This book provides a wide range of molecular simulation methods and their applications in various fields. It reflects the power of molecular simulation as an effective research tool. We hope that the presented results can provide an impetus for further fruitful studies.Technology: general issuesbicssc3CL proteaseab initio molecular dynamicsadsorption on nanoparticlesaiMDantibodyantimicrobialatomic structureatomistic simulationbiological photosensorsbiomolecular simulationbiomolecular solvationcarbon nanotubeCASTEPclustercoarse grainingcoarse-grained molecular simulationcolloids with competing interactionscompartmentcomputer simulationsconfinementCOVID-19crystallizationDFTDNA damagedrag reductionengineering of red-shifted rhodopsinsepitopeextreme conditionsforce fieldforce fieldsgeminigeneralized solvation free energyGPU programminggraphenehairy nanoparticleshard sphereJanus particlesKovalenko-Hirata closureKramers-Henneberger framelaser-matter interactionlocal free energy landscapelocal samplingmain proteasemany body interactionsmembranesmolecular dynamicsmolecular dynamics simulationmolecular modelingmolecular simulationmolecular solvation theoryMonte CarloMonte Carlo simulationmultiple time step MDmultiscalemutationn/ananocarriersnanochannelnanocompositesneural networknumerical methodorder parameterosmolyteosmosispackingparametrisationperiodic microphasesPF-07321332phase transitionphase transitionsphotobiologypolymorphismprotein-ligand bindingproton transportrhodopsinssamplingSARS-CoV-2self-assemblysemi-flexible polymersspectral properties of rhodopsinsspectral tuning in rhodopsinsstrong-field ionizationsurfactant moleculesthree-dimensional reference interaction site modeltime-dependent Schrödinger equationtime-dependent unitary transformation methodtoll-like receptorwater transportα-ketoamideTechnology: general issuesBorówko MałgorzataBOOK9910557587203321Advances in Molecular Simulation3023601UNINA