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Computer aided drug design

Author Name: Deepak Shrivastava | Format: Paperback | Genre : Educational & Professional | Other Details

Computer-aided drug design uses computational chemistry to discover, enhance, or study drugs and related biologically active molecules. The most fundamental goal is to predict whether a given molecule will bind to a target and if so how strongly. Molecular mechanics or molecular dynamics are most often used to predict the conformation of the small molecule and to model conformational changes in the biological target that may occur when the small molecule binds to it. Semi-empirical, ab initio quantum chemistry methods, or density functional theory are often used to provide optimized parameters for the molecular mechanics calculations and also provide an estimate of the electronic properties (electrostatic potential, polarizability, etc.) of the drug candidate which will influence binding affinity

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Deepak Shrivastava

Deepak shrivastava working as a assitant professor in NMT GUJARATI COLLEGE OF PHARMACY INDORE MADHYA PRADESH since last 5 years he has teaching experience of 14 years he has reserch scholar of ORIENTAL UNIVERSITY INDORE,he has more than 14 publications in his belt.he had guided 32 UG students for his project 

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