Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanics force fields. The method is applied mostly in chemical physics, materials science, and biophysics.
Components of the Book:
- Chapter 1
Structure and chemistry of liquid Al-Cu alloys: molecular dynamics study versus thermodynamics-based modelling
- Chapter 2
Intuitive, reproducible high-throughput molecular dynamics in Galaxy: a tutorial
- Chapter 3
An integrated approach towards the development of novel antifungal agents containing thiadiazole: synthesis and a combined similarity search, homology modelling, molecular dynamics and molecular docking study
- Chapter 4
Ginger ( Zingiber officinale ) phytochemicals-gingerenone-A and shogaol inhibit SaHPPK: molecular docking, molecular dynamics simulations and in vitro approaches
- Chapter 5
Thermodynamic and kinetic stability of the Josephin Domain closed arrangement: evidences from replica exchange molecular dynamics
- Chapter 6
Quasielastic Neutron Scattering and Molecular Dynamics Simulation Study on the Molecular Behaviour of Catechol in Zeolite Beta
- Chapter 7
Effective particle size from molecular dynamics simulations in fluids
- Chapter 8
Comparative molecular field analysis and molecular dynamics studies of α/β hydrolase domain containing 6 (ABHD6) inhibitors
- Chapter 9
Comparative molecular field analysis and molecular dynamics studies of the dopamine D2 receptor antagonists without a protonatable nitrogen atom
- Chapter 10
Molecular dynamics of fentanyl bound to µ-opioid receptor
- Chapter 11
Theoretical study of the adiponectin receptors: binding site characterization and molecular dynamics of possible ligands for drug design
- Chapter 12
Molecular dynamics simulation of humic substances
- Chapter 13
Exploration for novel inhibitors showing back-to-front approach against VEGFR-2 kinase domain (4AG8) employing molecular docking mechanism and molecular dynamics simulations
- Chapter 14
Design, structure prediction and molecular dynamics simulation of a fusion construct containing malaria pre-erythrocytic vaccine candidate, PfCelTOS, and human interleukin 2 as adjuvant
- Chapter 15
Molecular dynamics and structure function analysis show that substrate binding and specificity are major forces in the functional diversification of Eqolisins
Readership:
Students, academics, teachers and other people attending or interested in Molecular Dynamics.
Marcela E. Trybula
Institute of Metallurgy and Materials Science Polish Academy of Sciences, Poland
Christopher B. Barnett
Department of Computer Science, University of Freiburg, Freiburg, Germany
Umberto Morbiducci
Department of Physics, University of Alberta, Edmonton, AB, Canada
Edward M. Kober
Theoretical Division, Los Alamos National Laboratory, Los Alamos,USA
Massimo Muratore
Institute of Neuroscience and Metabolism, University of Gothenburg, Medicinaregatan 11, G?teborg, Sweden
and more...