منابع مشابه
Molecular dynamics in drug design.
Molecular dynamics (MD) simulations are useful tools for structure-based drug design. We review recent publications in which explicit solvent MD was used at the initial or final stages of high-throughput docking campaigns. In some cases, MD simulations of the protein target have been carried out before docking to generate a conformer of the protein which differs from the available crystal struc...
متن کاملConsidering Drug Metabolism and Molecular Complexity in Drug Design
In the last years, considerable progress has been made concerning efficient drug design by in silico adapting drug molecule candidates to known binding sites that had been spatially elucidated by methods of structural biology. This allows identification of suitable ligands with regard to both geometry of the binding pocket and affinity as deduced from knowledge of docking points and energy calc...
متن کاملMolecular modeling and computer aided drug design. Examples of their applications in medicinal chemistry.
The development of new drugs with potential therapeutic applications is one of the most complex and difficult process in the pharmaceutical industry. Millions of dollars and man-hours are devoted to the discovery of new therapeutical agents. As, the activity of a drug is the result of a multitude of factors such as bioavailability, toxicity and metabolism, rational drug design has been utopias ...
متن کاملMolecular modeling of lipid drug formulations
Lipid formulations can improve the bioavailability of drugs that have low aqueous solubility. A variety of chemical compounds, including triglyceride oils (lipids), fatty acid esters and surfactants, can be included in lipid formulations. This heterogeneity makes spectroscopic study of the in ternal structure of formulation difficult. Understanding of lipid formulations at a molecular level wil...
متن کاملCAREER: Parallel Multiscale Algorithms and Problem-Solving Environments for Drug Design, Protein Folding, and Molecular Modeling
Project Summary The objectives of this proposal are: (a) Develop parallel multiscale numerical algorithms for molecular dynamics (MD), hybrid Monte Carlo, and related simulation techniques; (b) Incorporate these algorithms into kernels of problem-solving environments to assist specific applications in (bio)molecular modeling, protein folding, and molecular design; and (c) Collaborate in the imp...
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ژورنال
عنوان ژورنال: Molecules
سال: 2019
ISSN: 1420-3049
DOI: 10.3390/molecules24020321