"RIV/00216224:14310/07:00020680!RIV11-GA0-14310___" . "Tryptophane as a Rotating Flap: Omega Loop Dynamics in Acetylcholinesterase" . . . . "Tryptophane as a Rotating Flap: Omega Loop Dynamics in Acetylcholinesterase"@en . . "K\u0159\u00ED\u017E, Zden\u011Bk" . . . "3"^^ . . "[0B95416B9451]" . "Back door to the active site of acetylcholinesterase (AChE) and its involvement in the catalytic cycle of this enzyme are a really controversial subject. The back door could explain the contrast of a very high AChE catalytic efficiency and the narrow and long access to the active site located in the middle of the protein. Back door could facilitate the diffusion of reaction products - choline or acetic acid after the cleavage of acetylcholine. Back door was seen only in a molecular dynamics of AChE, but for a very short times and its existence was not confirmed experimentally. Herein we present a molecular dynamics of AChE, where the back door opening appears on a nanosecond time scale. We also present a molecular dynamics of AChE, where the back door do not open at all, or where large conformational changes of AChE omega loop occur instead of back door opening events." . "3"^^ . "RIV/00216224:14310/07:00020680" . . . "Wiesner, Ji\u0159\u00ED" . . "Ko\u010Da, Jaroslav" . "Back door to the active site of acetylcholinesterase (AChE) and its involvement in the catalytic cycle of this enzyme are a really controversial subject. The back door could explain the contrast of a very high AChE catalytic efficiency and the narrow and long access to the active site located in the middle of the protein. Back door could facilitate the diffusion of reaction products - choline or acetic acid after the cleavage of acetylcholine. Back door was seen only in a molecular dynamics of AChE, but for a very short times and its existence was not confirmed experimentally. Herein we present a molecular dynamics of AChE, where the back door opening appears on a nanosecond time scale. We also present a molecular dynamics of AChE, where the back door do not open at all, or where large conformational changes of AChE omega loop occur instead of back door opening events."@en . . . . . . . . "computational chemistry; computer modeling; molecular dynamics; MD; acetycholinesterase; AChE; nerve agent; irreversible inhibition; sarin"@en . . "14310" . . "Tryptophane as a Rotating Flap: Omega Loop Dynamics in Acetylcholinesterase"@en . . . "Tryptophane as a Rotating Flap: Omega Loop Dynamics in Acetylcholinesterase" . . . "P(GD204/03/H016), Z(MSM0021622413)" . "455925" . . .