Bioinfo Conclave 2013 | A National Seminar on MD Simulation and QSAR in Drug Design
Friday 29 March 2013
Organized By
BIT Virtual Bioinformatics Node(GCRI)
Dept. of Cancer Biology
The Gujarat Cancer & Research Institute
New Civil Hospital Campus, Asarwa,
Ahmedabad, GUJARAT
e-mail: bioconclave@gmail.com
Venue: CAMA HALL, The Gujarat Cancer & Research Institute,
New Civil Hospital Campus, Asarwa, Ahmedabad-16
Theme
MD Simulations One of the principal tools in the theoretical study of biological molecules is the method of molecular dynamics simulations (MD).This computational method calculates the time dependent behavior of a molecular system. MD simulations have provided detailed information on the fluctuations and conformational changes of proteins and nucleic acids. These methods are now routinely used to investigate the structure, dynamics and thermodynamics of biological molecules and their complexes. They are also used in the determination of structures from x-ray crystallography and from NMR experiments. Molecular dynamics simulations permit the study of complex, dynamic processes that occur in biological systems. These include, for example,
· Protein stability
· Conformational changes
· Protein folding
· Molecular recognition: proteins, DNA, membranes, complexes
· Ion transport in biological systems
and provide the mean to carry out the following studies,
· Drug Design
· Structure determination: X-ray and NMR
QSAR Quantitative structure-activity relationships (QSAR) represent an attempt to correlate structural or property descriptors of compounds with activities. These physicochemical descriptors, which include parameters to account for hydrophobicity, topology, electronic properties, and steric effects, are determined empirically or, more recently, by computational methods. Activities used in QSAR include chemical measurements and biological assays. QSAR currently are being applied in many disciplines, with many pertaining to drug design and toxicity prediction.
More Info: https://sites.google.com/site/bioinfoconclave2013/home/
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