Accelerating quantum mechanical/molecular mechanical sampling using pure molecular mechanical potential as an importance function: the case of effective fragment potential |
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Authors: | Bandyopadhyay Pradipta |
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Institution: | Department of Biotechnology, Indian Institute of Technology, Guwahati, Assam, India- 781039. pradipta@iitg.ernet.in |
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Abstract: | Acceleration of sampling from a quantum mechanical/effective fragment mechanical (QM/EFP) potential is explored with effective fragment potential (EFP) as an importance function. EFP, generated on the fly, is found to be an excellent choice for an importance function for a QM/EFP potential. This technique is used to find nine stationary points of a blocked amino acid with twelve waters in a semi-automated way. |
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