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_14
Snippet: Virtual screening for potential inhibitors of Mcl-1 conformations temperature (NVT), system equilibration using constant number, constant pressure, and constant temperature (NPT), and production using NVT. System heating uses NVT (ie, constant volume) since at low temperatures, pressure calculation may lead to barostat overcorrection and system instabilities. System equilibration uses NPT (ie, constant pressure) and allows system density to equil.....
Document: Virtual screening for potential inhibitors of Mcl-1 conformations temperature (NVT), system equilibration using constant number, constant pressure, and constant temperature (NPT), and production using NVT. System heating uses NVT (ie, constant volume) since at low temperatures, pressure calculation may lead to barostat overcorrection and system instabilities. System equilibration uses NPT (ie, constant pressure) and allows system density to equilibrate before production. Production uses NVT (ie, constant volume). Our MD simulation is based on a protocol similar to the one described by Romero-Durana et al. 31 Shortly, each time step was set to 2 fs, heating time was 200 ps, equilibration time was 1 ns, and production time was 200 ns (see Supplementary materials, Figure S1 ).
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