Advances in Molecular Simulation

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 t...

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Bibliographic Details
Other Authors:	Borówko, Małgorzata (Editor)
Format:	Book Chapter
Published:	Basel, Switzerland MDPI - Multidisciplinary Digital Publishing Institute 2021
Subjects:	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
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Advances in Molecular Simulation

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