Results 21 to 30 of about 9,913,960 (313)
Computer Physics Communications, 2021 Since the classical molecular dynamics simulator LAMMPS was released as an open source code in 2004, it has become a widely-used tool for particle-based modeling of materials at length scales ranging from atomic to mesoscale to continuum. Reasons for its
A. Thompson +14 more
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Molecular dynamics simulations [PDF]
Current Biology, 1997 Originally the province of theorists only, molecular dynamics simulations are now accessible to a broad range of scientists. Advances in methodology, coupled with the development of fast and relatively inexpensive computer workstations, have increased the efficiency, accuracy, reliability, and applicability of these methods. Crossing important research
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The effect of temperature and ligand structure on the solubility of gold nanoparticles
Materials Research Express, 2021 In order to investigate the effect of ligands structure, and temperature on the solubility of the smallest crystallographic gold nanoparticle, Au _18 S _14 , quantum mechanical calculations, and molecular dynamics simulations have been performed. Ligands
Mandana Tarakame Samani +1 more
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Water in Nanopores and Biological Channels: A Molecular Simulation Perspective
Chemical Reviews, 2020 This Review explores the dynamic behavior of water within nanopores and biological channels in lipid bilayer membranes. We focus on molecular simulation studies, alongside selected structural and other experimental investigations.
C. Lynch, Shanlin Rao, M. Sansom
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Design of Novel Drugs (P3TZ, H2P3TZ, M2P3TZ, H4P3TZ and M4P3TZ) Based on Zonisamide for Autism Treatment by Binding to Potassium Voltage-gated Channel Subfamily D Member 2 (Kv4.2) [PDF]
International Journal of New Chemistry, 2019 The present research article relates to the discovery of the novel drugs based on Zonisamide to treatment of autism disease. In first step, the electronic properties, reactivity and stability of the said compound are discussed. To attain these properties,
Mehdi Nabati, Vida Bodaghi-Namileh
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Molecular Dynamics Simulation of Polymer-Metal Bonds [PDF]
, 2008 Molecular simulation is becoming a very powerful tool for studying dynamic phenomena in materials. The simulation yields information about interaction at length and time scales unattainable by experimental measurements and unpredictable by continuum ...
Achenie L. E. K. +7 more
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Molecular Dynamics Simulations [PDF]
, 2008 Molecular simulation is a very powerful toolbox in modern molecular modeling, and enables us to follow and understand structure and dynamics with extreme detail--literally on scales where motion of individual atoms can be tracked. This chapter focuses on the two most commonly used methods, namely, energy minimization and molecular dynamics, that ...
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HCN to HCO^+ Millimeter Line Diagnostics of AGN Molecular Torus I : Radiative Transfer Modeling [PDF]
, 2007 We explore millimeter line diagnostics of an obscuring molecular torus modeled by a hydrodynamic simulation with three-dimensional nonLTE radiative transfer calculations.
Aalto S. +7 more
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Thermodynamics and Kinetics of Drug-Target Binding by Molecular Simulation
Chemical Reviews, 2020 Computational studies play an increasingly important role in chemistry and biophysics, mainly thanks to improvements in hardware and algorithms. In drug discovery and development, computational studies can reduce the costs and risks of bringing a new ...
S. Decherchi, A. Cavalli
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Replica-exchange molecular dynamics simulation for supercooled liquids [PDF]
, 2000 We investigate to what extend the replica-exchange Monte Carlo method is able to equilibrate a simple liquid in its supercooled state. We find that this method does indeed allow to generate accurately the canonical distribution function even at low ...
Kob, Walter, Yamamoto, Ryoichi
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