Advances in Molecular Simulation

• Other Authors: Borówko, Małgorzata (Editor)
• Format: Electronic Book Chapter
• Language: English
• 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
• Online Access: DOAB: download the publication; DOAB: description of the publication

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...