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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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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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Machine Learning for Molecular Simulation [PDF]
Annual Review of Physical Chemistry, 2020 Machine learning (ML) is transforming all areas of science. The complex and time-consuming calculations in molecular simulations are particularly suitable for an ML revolution and have already been profoundly affected by the application of existing ML methods.
Noé, Frank +3 more
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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 of Yukawa System using the Fast Multipole Method [PDF]
, 2001 In order to perform the large-scale molecular dynamics simulation of the Yukawa system, a mathematical expression for molecular dynamics using the fast multipole method is described. The model simulations are also performed to test the performance of our
Kishimoto, Tokunari +3 more
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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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Hamiltonian adaptive resolution simulation for molecular liquids [PDF]
, 2012 Adaptive resolution schemes allow the simulation of a molecular fluid treating simultaneously different subregions of the system at different levels of resolution. In this work we present a new scheme formulated in terms of a global Hamiltonian.
Delgado-Buscalioni, Rafael +6 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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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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Robust Stochastic Chemical Reaction Networks and Bounded Tau-Leaping [PDF]
, 2009 The behavior of some stochastic chemical reaction networks is largely unaffected by slight inaccuracies in reaction rates. We formalize the robustness of state probabilities to reaction rate deviations, and describe a formal connection between robustness
Soloveichik, David
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