Author: Glantz-Gashai, Yitav; Meirson, Tomer; Reuveni, Eli; Samson, Abraham O
Title: Virtual screening for potential inhibitors of Mcl-1 conformations sampled by normal modes, molecular dynamics, and nuclear magnetic resonance Document date: 2017_6_19
ID: 47srfqzl_23
Snippet: Combined, the NMR structures, NMA distorted models, and MD simulation models span more of the conformational space of Mcl-1 than on their own. The MD models with an RMSD of 1.34 Ã… cover a larger area of the conformational space than the NMR and NMA models with RMSD values of 0.82 and 0.72 Ã…, respectively. The NMA and MD models each share less in common than with the NMR structure from which they were derived. In contrast to MD, NMA provides a d.....
Document: Combined, the NMR structures, NMA distorted models, and MD simulation models span more of the conformational space of Mcl-1 than on their own. The MD models with an RMSD of 1.34 Ã… cover a larger area of the conformational space than the NMR and NMA models with RMSD values of 0.82 and 0.72 Ã…, respectively. The NMA and MD models each share less in common than with the NMR structure from which they were derived. In contrast to MD, NMA provides a detailed description of the dynamics around a local energy minimum. Combined, these conformations span a larger area of the conformational space of Mcl-1 than on their own.
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