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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 issues --- molecular dynamics simulation --- osmosis --- water transport --- nanochannel --- carbon nanotube --- graphene --- osmolyte --- compartment --- rhodopsins --- spectral properties of rhodopsins --- spectral tuning in rhodopsins --- engineering of red-shifted rhodopsins --- photobiology --- biological photosensors --- molecular modeling --- multiscale --- coarse graining --- Monte Carlo simulation --- force fields --- neural network --- many body interactions --- sampling --- local sampling --- local free energy landscape --- generalized solvation free energy --- molecular solvation theory --- three-dimensional reference interaction site model --- Kovalenko-Hirata closure --- biomolecular simulation --- multiple time step MD --- protein-ligand binding --- biomolecular solvation --- antibody --- epitope --- molecular dynamics --- mutation --- toll-like receptor --- GPU programming --- DNA damage --- proton transport --- drag reduction --- surfactant molecules --- self-assembly --- coarse-grained molecular simulation --- numerical method --- laser-matter interaction --- time-dependent Schrödinger equation --- time-dependent unitary transformation method --- strong-field ionization --- Kramers-Henneberger frame --- hairy nanoparticles --- adsorption on nanoparticles --- nanocarriers --- computer simulations --- COVID-19 --- SARS-CoV-2 --- PF-07321332 --- α-ketoamide --- 3CL protease --- main protease --- DFT --- CASTEP --- aiMD --- ab initio molecular dynamics --- phase transition --- polymorphism --- Janus particles --- phase transitions --- gemini --- force field --- parametrisation --- antimicrobial --- membranes --- colloids with competing interactions --- periodic microphases --- confinement --- Monte Carlo --- atomistic simulation --- molecular simulation --- hard sphere --- extreme conditions --- nanocomposites --- cluster --- crystallization --- atomic structure --- packing --- semi-flexible polymers --- order parameter --- n/a --- time-dependent Schrödinger equation --- Technology.