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Integrating Molecular Docking and Molecular Dynamics Simulations
2019Computational methods, applied at the early stages of the drug design process, use current technology to provide valuable insights into the understanding of chemical systems in a virtual manner, complementing experimental analysis. Molecular docking is an in silico method employed to foresee binding modes of small compounds or macromolecules in contact
Lucianna H S, Santos +2 more
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Accounting for polarization in molecular simulation
Computer Physics Communications, 2005Abstract Polarization plays an important role in the energetics of molecular systems, not the least in biomolecular systems. Most computer simulation studies of such systems do not treat electronic polarizability explicitly, but only implicitly using effective charges, dielectric permittivities or continuum electrostatics methods.
Haibo Yu 0003, Wilfred F. van Gunsteren
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Molecular Simulations of Interacting Nanocrystals
Nano Letters, 2008We compute the potential of mean force for two gold nanocrystals capped by alkylthiols from atomistic simulations and show how variables such as temperature, capping molecule length, and the presence of solvent affect these interactions. Our main findings are (1) the equilibrium distance in vacuum always equals approximately 1.25 times the core ...
Philipp, Schapotschnikow +2 more
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Molecular imaging in oncology: Current impact and future directions
Ca-A Cancer Journal for Clinicians, 2022Martin G. Pomper, Steven P Rowe
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Simulating molecular docking with haptics. [PDF]
, 2015 Intermolecular binding underlies various metabolic and regulatory processes of the cell, and the therapeutic and pharmacological properties of drugs. Molecular docking systems model and simulate these interactions in silico and allow the study of the binding process.
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Water in Nanopores and Biological Channels: A Molecular Simulation Perspective
Chemical Reviews, 2020Mark S.P. Sansom +2 more
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The current state of molecular testing in the treatment of patients with solid tumors, 2019
Ca-A Cancer Journal for Clinicians, 2019Edward S Kim +2 more
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