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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.
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Keywords
- 3CL protease
- ab initio molecular dynamics
- adsorption on nanoparticles
- aiMD
- antibody
- antimicrobial
- Atomic structure
- atomistic simulation
- biological photosensors
- biomolecular simulation
- biomolecular solvation
- carbon nanotube
- CASTEP
- cluster
- coarse graining
- coarse-grained molecular simulation
- colloids with competing interactions
- compartment
- Computer Simulations
- confinement
- COVID-19
- Crystallization
- DFT
- DNA Damage
- drag reduction
- engineering of red-shifted rhodopsins
- epitope
- extreme conditions
- Force Field
- force fields
- gemini
- generalized solvation free energy
- GPU programming
- Graphene
- hairy nanoparticles
- hard sphere
- Janus particles
- Kovalenko-Hirata closure
- Kramers-Henneberger frame
- Laser-Matter Interaction
- local free energy landscape
- local sampling
- main protease
- many body interactions
- membranes
- Molecular Dynamics
- molecular dynamics simulation
- molecular modeling
- molecular simulation
- molecular solvation theory
- Monte Carlo
- Monte Carlo simulation
- multiple time step MD
- multiscale
- Mutation
- n/a
- nanocarriers
- nanochannel
- nanocomposites
- Neural Network
- numerical method
- order parameter
- osmolyte
- osmosis
- packing
- parametrisation
- periodic microphases
- PF-07321332
- phase transition
- phase transitions
- Photobiology
- polymorphism
- protein-ligand binding
- proton transport
- rhodopsins
- Sampling
- SARS-CoV-2
- self-assembly
- semi-flexible polymers
- spectral properties of rhodopsins
- spectral tuning in rhodopsins
- strong-field ionization
- surfactant molecules
- Technology, engineering, agriculture
- Technology: general issues
- three-dimensional reference interaction site model
- time-dependent Schrödinger equation
- time-dependent unitary transformation method
- toll-like receptor
- water transport
- α-ketoamide
Links
DOI: 10.3390/books978-3-0365-2711-6Editions