04352nam 2201369z- 450 991055758720332120231220160337.0(CKB)5400000000043776(oapen)https://directory.doabooks.org/handle/20.500.12854/77162(EXLCZ)99540000000004377620202201d2021 |y 0engurmn|---annantxtrdacontentcrdamediacrrdacarrierAdvances in Molecular SimulationBasel, SwitzerlandMDPI - Multidisciplinary Digital Publishing Institute20211 electronic resource (288 pages)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.Technologymolecular dynamics simulationosmosiswater transportnanochannelcarbon nanotubegrapheneosmolytecompartmentrhodopsinsspectral properties of rhodopsinsspectral tuning in rhodopsinsengineering of red-shifted rhodopsinsphotobiologybiological photosensorsmolecular modelingmultiscalecoarse grainingMonte Carlo simulationforce fieldsneural networkmany body interactionssamplinglocal samplinglocal free energy landscapegeneralized solvation free energymolecular solvation theorythree-dimensional reference interaction site modelKovalenko-Hirata closurebiomolecular simulationmultiple time step MDprotein-ligand bindingbiomolecular solvationantibodyepitopemolecular dynamicsmutationtoll-like receptorGPU programmingDNA damageproton transportdrag reductionsurfactant moleculesself-assemblycoarse-grained molecular simulationnumerical methodlaser-matter interactiontime-dependent Schrödinger equationtime-dependent unitary transformation methodstrong-field ionizationKramers-Henneberger framehairy nanoparticlesadsorption on nanoparticlesnanocarrierscomputer simulationsCOVID-19SARS-CoV-2PF-07321332α-ketoamide3CL proteasemain proteaseDFTCASTEPaiMDab initio molecular dynamicsphase transitionpolymorphismJanus particlesphase transitionsgeminiforce fieldparametrisationantimicrobialmembranescolloids with competing interactionsperiodic microphasesconfinementMonte Carloatomistic simulationmolecular simulationhard sphereextreme conditionsnanocompositesclustercrystallizationatomic structurepackingsemi-flexible polymersorder parameterTechnology.Borówko MałgorzataBOOK9910557587203321Advances in Molecular Simulation3023601UNINA