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Development and application of enhanced monte carlo simulation |
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Exploring the energy landscape of large flexible molecules is a
challenge for any simulation technique. Very often standard
molecular dynamics or monte carlo simulation get trapped in one of
the many local minima present in the energy landscape. We are
working on improving the sampling of energy landscape by various
monte carlo schemes. One of the techniques we are working on is the
use of one auxiliary potential energy function as a biasing
potential in monte carlo simulation.
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Two energy functions in monte carlo simulaiton |
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Understanding the energy landscape of water clusters |
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Determination of structure of large water clusters is non-trivial,
since water molecule's diverse hydrogen bonding network can give
rise to many structures close in energy and geometry. We are
developing novel computer simulation tools to determine the
structure of large water clusters.
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Water cluster structure as a network |
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Reaction mechanism of beta-lactamase, an enzyme important in drug resistance antibiotics. |
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We are investigating the reaction mechanism beta-lactamase enzyme using electrostaics calculation, molecular dynamics simulation and quantum mechanical calculation. |
 Schematic representation of reactions involved in enzymatic action of beta-lactamase |
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