Abhinav Thota

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The challenges facing biomolecular simulations are many-fold. In addition to long time simulations of a single large system, an important challenge is the ability to run a large number of identical copies (ensembles) of the same system. Ensemble-based simulations are important for effective sampling. Due to the low-level of coupling between them,(More)
The Indiana University (IU) Department of Chemistry's Martin F. Jarrold (MFJ) Research Group studies a specialized technique of mass spectrometry called Charge Detection Mass Spectrometry (CDMS). The goal of mass spectrometry is to determine the mass of chemical and biological compounds, and with CDMS, the MFJ Research Group is extending the upper limit of(More)
Vegetation and peatland fires cause poor air quality and thousands of premature deaths across densely populated regions in Equatorial Asia. Strong El-Niño and positive Indian Ocean Dipole conditions are associated with an increase in the frequency and intensity of wildfires in Indonesia and Borneo, enhancing population exposure to hazardous concentrations(More)
An increasing number of biologists' computational demands have outgrown the capacity of desktop workstations and they are turning to supercomputers to run their simulations and calculations. Many of today's computational problems, however, require larger resource commitments than even individual universities can provide. XSEDE is one of the first places(More)
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