Minimum MD simulation length required to
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R.S. Rathore; P. Aparoy; P. Reddanna; A. K. Kondapi; M. Rami Reddy
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Article
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2011
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John Wiley and Sons
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English
⚖ 192 KB
## Abstract In an attempt to establish the criteria for the length of simulation to achieve the desired convergence of free energy calculations, two studies were carried out on chosen complexes of FBPase‐AMP mimics. Calculations were performed for varied length of simulations and for different star