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4143110022
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note
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2,4a have been completely avoided furnishing an original solution to the challenging task of the energy evaluation of enzyme-substrate complexes
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14
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18
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4143107784
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The software package InsightII of Accelrys, San Diego, CA, USA was used to perform the graphics manipulations
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The software package InsightII of Accelrys, San Diego, CA, USA was used to perform the graphics manipulations
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19
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0032102134
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20
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4143137380
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note
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15 When a few of these geometries were transformed into the corresponding THI's and relaxed, an anti-conformation of the alcoholic moiety was detected, probably due to propagation of the perturbation caused by the rearrangement of the acyl chain into HA. Such a gauche-anti conformational interconversion, if real, would be even more effective in slowing down the reaction speed of the fast-reacting enantiomer in light of the stereoelectronic theory requirements (see the third column of Table 2). A similar overall picture - not discussed in the text - was obtained too, when the hydrolysis of 1e was simulated
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22
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4143125363
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note
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The ΔE values reported in the second column of Table 2 suggest a steady preference of PcL towards the (R)-enantiomers of the primary alcohols during the recognition step. The trend of these data - related to the experimentally observed drop of enantioselectivity - could be interpreted as a further sign that lipase enantioselectivity does not come into play during the recognition process
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23
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0010237021
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