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_12
Snippet: We run unrestrained MD of the Mcl-1 structure (PDB ID 2MHS, model 1), with the AMBER simulation package. 30 The simulation parameters were obtained from force fields leaprc.ff99SB for the protein and leaprc.gaff for organic molecules, since we used a water and ethanol solvent mixture. Our MD simulation comprises three stages, namely, system heating using constant number, constant volume, and constant.....
Document: We run unrestrained MD of the Mcl-1 structure (PDB ID 2MHS, model 1), with the AMBER simulation package. 30 The simulation parameters were obtained from force fields leaprc.ff99SB for the protein and leaprc.gaff for organic molecules, since we used a water and ethanol solvent mixture. Our MD simulation comprises three stages, namely, system heating using constant number, constant volume, and constant
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