scholarly journals Redesign of a short-chain dehydrogenase/reductase for asymmetric synthesis of ethyl (R)-2-hydroxy-4-phenylbutanoate based on per-residue free energy decomposition and sequence conservatism analysis

2020 ◽  
Vol 1 (2) ◽  
pp. 150-159
Author(s):  
Bingmei Su ◽  
Lian Xu ◽  
Xinqi Xu ◽  
Lichao Wang ◽  
Aipeng Li ◽  
...  
Keyword(s):  
Free Energy ◽  
Asymmetric Synthesis ◽  
Short Chain ◽  
Energy Decomposition ◽  
Free Energy Decomposition ◽  
Short Chain Dehydrogenase

scholarly journals Effect of double mutations T790M/L858R on conformation and drug-resistant mechanism of epidermal growth factor receptor explored by molecular dynamics simulations

RSC Advances ◽  
2018 ◽  
Vol 8 (70) ◽  
pp. 39797-39810 ◽  
Author(s):  
Fangfang Yan ◽  
Xinguo Liu ◽  
Shaolong Zhang ◽  
Jing Su ◽  
Qinggang Zhang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Epidermal Growth Factor Receptor ◽  
Decomposition Method ◽  
Growth Factor Receptor ◽  
Drug Resistant ◽  
Energy Decomposition ◽  
Free Energy Decomposition ◽  
Epidermal Growth ◽  
Dynamics Simulations

The MM-GBSA method coupled with residue-based free energy decomposition method was performed to explore drug-resistant mechanisms of the mutated EGFR.

Do all pieces make a whole? Thiele cumulants and the free energy decomposition

2007 ◽  
Vol 117 (4) ◽  
pp. 535-540 ◽  
Author(s):  
Matevž Bren ◽  
Jan Florián ◽  
Janez Mavri ◽  
Urban Bren
Keyword(s):  
Free Energy ◽  
Energy Decomposition ◽  
Free Energy Decomposition
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