-
1
-
-
50649099663
-
Hysteresis of insect acetylcholinesterase
-
1:CAS:528:DC%2BD1cXhtVygu7rN 18602377 10.1016/j.cbi.2008.05.039
-
Badiou A, Froment MT, Fournier D, Masson P, Belzunces LP (2008) Hysteresis of insect acetylcholinesterase. Chem Biol Interact 175:410-412
-
(2008)
Chem Biol Interact
, vol.175
, pp. 410-412
-
-
Badiou, A.1
Froment, M.T.2
Fournier, D.3
Masson, P.4
Belzunces, L.P.5
-
2
-
-
79957788878
-
ProDy: Protein dynamics inferred from theory and experiments
-
1:CAS:528:DC%2BC3MXmvVajs7s%3D 21471012 10.1093/bioinformatics/btr168
-
Bakan A, Meireles LM, Bahar I (2011) ProDy: protein dynamics inferred from theory and experiments. Bioinformatics 27:1575-1577
-
(2011)
Bioinformatics
, vol.27
, pp. 1575-1577
-
-
Bakan, A.1
Meireles, L.M.2
Bahar, I.3
-
3
-
-
84865723813
-
Optimization of the Additive CHARMM all-atom protein force field targeting improved sampling of the backbone φ, ψ and side-chain χ1 and χ2 dihedral angles
-
1:CAS:528:DC%2BC38XhtVKqurfP 3549273 23341755 10.1021/ct300400x
-
Best RB, Zhu X, Shim J et al (2012) Optimization of the Additive CHARMM all-atom protein force field targeting improved sampling of the backbone φ, ψ and side-chain χ1 and χ2 dihedral angles. J Chem Theory Comput 8:3257-3273
-
(2012)
J Chem Theory Comput
, vol.8
, pp. 3257-3273
-
-
Best, R.B.1
Zhu, X.2
Shim, J.3
-
4
-
-
79959401336
-
Reaction of cresyl saligenin phosphate, the organophosphorus implicated in the aerotoxic syndrome, with human cholinesterases: Mechanistic studies employing kinetics, mass spectrometry and X-ray structure analysis
-
1:CAS:528:DC%2BC3MXkslGkt7c%3D 3118852 21438623 10.1021/tx100447k
-
Carletti E, Schopfer LM, Colletier J-P et al (2011) Reaction of cresyl saligenin phosphate, the organophosphorus implicated in the aerotoxic syndrome, with human cholinesterases: mechanistic studies employing kinetics, mass spectrometry and X-ray structure analysis. Chem Res Toxicol 24:797-808
-
(2011)
Chem Res Toxicol
, vol.24
, pp. 797-808
-
-
Carletti, E.1
Schopfer, L.M.2
Colletier, J.-P.3
-
5
-
-
66749083288
-
CHARMM additive all-atom force field for acyclic polyalcohols, acyclic carbohydrates, and inositol
-
1:CAS:528:DC%2BD1MXltVChtLY%3D 2760998 20160980 10.1021/ct9000608
-
Hatcher ER, Guvench O, MacKerell AD (2009) CHARMM additive all-atom force field for acyclic polyalcohols, acyclic carbohydrates, and inositol. J Chem Theory Comput 5:1315-1327
-
(2009)
J Chem Theory Comput
, vol.5
, pp. 1315-1327
-
-
Hatcher, E.R.1
Guvench, O.2
Mackerell, A.D.3
-
6
-
-
33644781969
-
Rat butyrylcholinesterase-catalysed hydrolysis of N-alkyl homologues of benzoylcholine
-
1:CAS:528:DC%2BD28XjsVCmt7Y%3D 16519684 10.1111/j.1742-4658.2006.05144.x
-
Hrabovska A, Debouzy JC, Froment MT, Devinsky F, Paulikova I, Masson P (2006) Rat butyrylcholinesterase-catalysed hydrolysis of N-alkyl homologues of benzoylcholine. FEBS J 273:1185-1197
-
(2006)
FEBS J
, vol.273
, pp. 1185-1197
-
-
Hrabovska, A.1
Debouzy, J.C.2
Froment, M.T.3
Devinsky, F.4
Paulikova, I.5
Masson, P.6
-
7
-
-
0029878720
-
VMD: Visual molecular dynamics
-
1:CAS:528:DyaK28Xis12nsrg%3D 8744570 10.1016/0263-7855(96)00018-5
-
Humphrey W, Dalke A, Schulten K (1996) VMD: visual molecular dynamics. J Mol Graph 14:33-38
-
(1996)
J Mol Graph
, vol.14
, pp. 33-38
-
-
Humphrey, W.1
Dalke, A.2
Schulten, K.3
-
8
-
-
67349242995
-
Molecular interactions of cholinesterases inhibitors using in silico methods: Current status and future prospects
-
1:CAS:528:DC%2BD1MXms1Omt7k%3D 10.1016/j.nbt.2009.03.008
-
Khan MT (2009) Molecular interactions of cholinesterases inhibitors using in silico methods: current status and future prospects. New Biotechnol 25:331-346
-
(2009)
New Biotechnol
, vol.25
, pp. 331-346
-
-
Khan, M.T.1
-
9
-
-
67650799940
-
Fixation of the two tabun isomers in acetylcholinesterase: A QM/MM study
-
1:CAS:528:DC%2BD1MXnvFWktr4%3D 19569635 10.1021/jp903843s
-
Kwasnieski O, Verdier L, Malacria M, Derat E (2009) Fixation of the two tabun isomers in acetylcholinesterase: a QM/MM study. J Phys Chem B 113:10001-10007
-
(2009)
J Phys Chem B
, vol.113
, pp. 10001-10007
-
-
Kwasnieski, O.1
Verdier, L.2
Malacria, M.3
Derat, E.4
-
10
-
-
0042970456
-
Photoreversible inhibition of cholinesterases: Catalytic serine-labeled caged butyrylcholinesterase
-
1:CAS:528:DC%2BD3sXmtlyksrk%3D 12898628 10.1002/cbic.200300571
-
Loudwig S, Nicolet Y, Masson P et al (2003) Photoreversible inhibition of cholinesterases: catalytic serine-labeled caged butyrylcholinesterase. Chembiochem 4:762-767
-
(2003)
Chembiochem
, vol.4
, pp. 762-767
-
-
Loudwig, S.1
Nicolet, Y.2
Masson, P.3
-
11
-
-
77955917224
-
Modeling of the mechanism of hydrolysis of succinylcholine in the active site of native and modified (Asp70Gly) human butyrylcholinesterase
-
1:CAS:528:DC%2BC3cXmsVegsro%3D 10.1007/s11172-010-0044-0
-
Lushchekina S, Grigorenko B, Morozov D, Polyakov I, Nemukhin A, Varfolomeev S (2010) Modeling of the mechanism of hydrolysis of succinylcholine in the active site of native and modified (Asp70Gly) human butyrylcholinesterase. Russ Chem Bull 59:55-60
-
(2010)
Russ Chem Bull
, vol.59
, pp. 55-60
-
-
Lushchekina, S.1
Grigorenko, B.2
Morozov, D.3
Polyakov, I.4
Nemukhin, A.5
Varfolomeev, S.6
-
13
-
-
84870912354
-
Time-dependent kinetic complexities in cholinesterase-catalyzed reactions
-
1:CAS:528:DC%2BC38XhsFSrurnF 10.1134/S0006297912100070
-
Masson P (2012) Time-dependent kinetic complexities in cholinesterase-catalyzed reactions. Biochemistry (Mosc) 77:1147-1161
-
(2012)
Biochemistry (Mosc)
, vol.77
, pp. 1147-1161
-
-
Masson, P.1
-
14
-
-
0029665127
-
Asp70 in the peripheral anionic site of human butyrylcholinesterase
-
1:CAS:528:DyaK28Xotlajsg%3D%3D 8631355 10.1111/j.1432-1033.1996.00036.x
-
Masson P, Froment M-T, Bartels CF, Lockridge O (1996) Asp70 in the peripheral anionic site of human butyrylcholinesterase. Eur J Biochem 235:36-48
-
(1996)
Eur J Biochem
, vol.235
, pp. 36-48
-
-
Masson, P.1
Froment, M.-T.2
Bartels, C.F.3
Lockridge, O.4
-
15
-
-
2442769298
-
Hydration change during the aging of phosphorylated human butyrylcholinesterase: Importance of residues aspartate-70 and glutamate-197 in the water network as probed by hydrostatic and osmotic pressures
-
1:CAS:528:DyaK1MXntFCitrc%3D 10510301 10.1042/0264-6021:3430361
-
Masson P, Clery C, Guerra P, Redslob A, Albaret C, Fortier PL (1999) Hydration change during the aging of phosphorylated human butyrylcholinesterase: importance of residues aspartate-70 and glutamate-197 in the water network as probed by hydrostatic and osmotic pressures. Biochem J 343:361-369
-
(1999)
Biochem J
, vol.343
, pp. 361-369
-
-
Masson, P.1
Clery, C.2
Guerra, P.3
Redslob, A.4
Albaret, C.5
Fortier, P.L.6
-
16
-
-
0037013985
-
Butyrylcholinesterase-catalyzed hydrolysis of N-methylindoxyl acetate: Analysis of volume changes upon reaction and hysteretic behavior
-
1:CAS:528:DC%2BD38XktFKitbw%3D 12044901 10.1016/S0167-4838(02)00265-0
-
Masson P, Froment MT, Fort S et al (2002) Butyrylcholinesterase-catalyzed hydrolysis of N-methylindoxyl acetate: analysis of volume changes upon reaction and hysteretic behavior. Biochim Biophys Acta 1597:229-243
-
(2002)
Biochim Biophys Acta
, vol.1597
, pp. 229-243
-
-
Masson, P.1
Froment, M.T.2
Fort, S.3
-
17
-
-
1642458106
-
Damped oscillatory hysteretic behaviour of butyrylcholinesterase with benzoylcholine as substrate
-
1:CAS:528:DC%2BD2cXotFKgtw%3D%3D 14686935 10.1046/j.1432-1033.2003.03924. x
-
Masson P, Goldstein BN, Debouzy JC, Froment MT, Lockridge O, Schopfer LM (2004) Damped oscillatory hysteretic behaviour of butyrylcholinesterase with benzoylcholine as substrate. Eur J Biochem 271:220-234
-
(2004)
Eur J Biochem
, vol.271
, pp. 220-234
-
-
Masson, P.1
Goldstein, B.N.2
Debouzy, J.C.3
Froment, M.T.4
Lockridge, O.5
Schopfer, L.M.6
-
18
-
-
28744450737
-
Hysteresis of butyrylcholinesterase in the approach to steady-state kinetics
-
16256969 10.1016/j.cbi.2005.10.019
-
Masson P, Schopfer LM, Froment MT et al (2005) Hysteresis of butyrylcholinesterase in the approach to steady-state kinetics. Chem Biol Interact 157-158:143-152
-
(2005)
Chem Biol Interact
, vol.157-158
, pp. 143-152
-
-
Masson, P.1
Schopfer, L.M.2
Froment, M.T.3
-
19
-
-
34548283950
-
Kinetic analysis of butyrylcholinesterase-catalyzed hydrolysis of acetanilides
-
1:CAS:528:DC%2BD2sXpvFWlur4%3D 17690023 10.1016/j.bbapap.2007.06.004
-
Masson P, Froment MT, Gillon E, Nachon F, Darvesh S, Schopfer LM (2007) Kinetic analysis of butyrylcholinesterase-catalyzed hydrolysis of acetanilides. Biochim Biophys Acta 1774:1139-1147
-
(2007)
Biochim Biophys Acta
, vol.1774
, pp. 1139-1147
-
-
Masson, P.1
Froment, M.T.2
Gillon, E.3
Nachon, F.4
Darvesh, S.5
Schopfer, L.M.6
-
20
-
-
84883378115
-
Effects of viscosity and osmotic stress on the reaction of human butyrylcholinesterase with cresyl saligenin phosphate, a toxicant related to the aerotoxic syndrome: Kinetic and molecular dynamics studies
-
1:CAS:528:DC%2BC3sXhtlGmt7vF 23782236 10.1042/BJ20130389
-
Masson P, Lushchekina S, Schopfer LM, Lockridge O (2013) Effects of viscosity and osmotic stress on the reaction of human butyrylcholinesterase with cresyl saligenin phosphate, a toxicant related to the aerotoxic syndrome: kinetic and molecular dynamics studies. Biochem J 454:387-399
-
(2013)
Biochem J
, vol.454
, pp. 387-399
-
-
Masson, P.1
Lushchekina, S.2
Schopfer, L.M.3
Lockridge, O.4
-
21
-
-
70349932423
-
AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility
-
1:CAS:528:DC%2BD1MXht1GitrnK 2760638 19399780 10.1002/jcc.21256
-
Morris GM, Huey R, Lindstrom W et al (2009) AutoDock4 and AutoDockTools4: automated docking with selective receptor flexibility. J Comput Chem 30:2785-2791
-
(2009)
J Comput Chem
, vol.30
, pp. 2785-2791
-
-
Morris, G.M.1
Huey, R.2
Lindstrom, W.3
-
22
-
-
41549129825
-
Characterization of a complete cycle of acetylcholinesterase catalysis by ab initio QM/MM modeling
-
1:CAS:528:DC%2BD1MXhtVKntrw%3D 18343962 10.1007/s00894-008-0287-y
-
Nemukhin AV, Lushchekina SV, Bochenkova AV, Golubeva AA, Varfolomeev SD (2008) Characterization of a complete cycle of acetylcholinesterase catalysis by ab initio QM/MM modeling. J Mol Model 14:409-416
-
(2008)
J Mol Model
, vol.14
, pp. 409-416
-
-
Nemukhin, A.V.1
Lushchekina, S.V.2
Bochenkova, A.V.3
Golubeva, A.A.4
Varfolomeev, S.D.5
-
23
-
-
34548403883
-
Crystallization and X-ray structure of full-length recombinant human butyrylcholinesterase
-
1:CAS:528:DC%2BD2sXpvFWnuro%3D 10.1107/S1744309107037335
-
Ngamelue MN, Homma K, Lockridge O, Asojo OA (2007) Crystallization and X-ray structure of full-length recombinant human butyrylcholinesterase. Acta Crystallogr F 63:723-727
-
(2007)
Acta Crystallogr F
, vol.63
, pp. 723-727
-
-
Ngamelue, M.N.1
Homma, K.2
Lockridge, O.3
Asojo, O.A.4
-
24
-
-
0142039868
-
Crystal structure of human butyrylcholinesterase and of its complexes with substrate and products
-
1:CAS:528:DC%2BD3sXotFWgtb4%3D 12869558 10.1074/jbc.M210241200
-
Nicolet Y, Lockridge O, Masson P, Fontecilla-Camps JC, Nachon F (2003) Crystal structure of human butyrylcholinesterase and of its complexes with substrate and products. J Biol Chem 278:41141-41147
-
(2003)
J Biol Chem
, vol.278
, pp. 41141-41147
-
-
Nicolet, Y.1
Lockridge, O.2
Masson, P.3
Fontecilla-Camps, J.C.4
Nachon, F.5
-
25
-
-
4043162793
-
VEGA - An open platform to develop chemo-bio-informatics applications, using plug-in architecture and script programming
-
1:CAS:528:DC%2BD2cXlsl2qt74%3D 10.1023/B:JCAM.0000035186.90683.f2
-
Pedretti A, Villa L, Vistoli G (2004) VEGA - an open platform to develop chemo-bio-informatics applications, using plug-in architecture and script programming. J Comp Aided Mol Des 18:167-173
-
(2004)
J Comp Aided Mol des
, vol.18
, pp. 167-173
-
-
Pedretti, A.1
Villa, L.2
Vistoli, G.3
-
26
-
-
84860376939
-
Activity and molecular dynamics relationship within the family of human cholinesterases
-
1:CAS:528:DC%2BC38XmtVeitb0%3D 10.1039/c2cp23817a
-
Peters J, Trovaslet M, Trapp M et al (2012) Activity and molecular dynamics relationship within the family of human cholinesterases. Phys Chem Chem Phys 14:6764-6770
-
(2012)
Phys Chem Chem Phys
, vol.14
, pp. 6764-6770
-
-
Peters, J.1
Trovaslet, M.2
Trapp, M.3
-
27
-
-
27344436659
-
Scalable molecular dynamics with NAMD
-
1:CAS:528:DC%2BD2MXht1SlsbbJ 2486339 16222654 10.1002/jcc.20289
-
Phillips JC, Braun R, Wang W et al (2005) Scalable molecular dynamics with NAMD. J Comput Chem 26:1781-1802
-
(2005)
J Comput Chem
, vol.26
, pp. 1781-1802
-
-
Phillips, J.C.1
Braun, R.2
Wang, W.3
-
28
-
-
33845282579
-
Acetylcholinesterase: Enzyme structure, reaction dynamics, and virtual transition states
-
1:CAS:528:DyaL2sXlsV2kurs%3D 10.1021/cr00081a005
-
Quinn DM (1987) Acetylcholinesterase: enzyme structure, reaction dynamics, and virtual transition states. Chem Rev 87:955-979
-
(1987)
Chem Rev
, vol.87
, pp. 955-979
-
-
Quinn, D.M.1
-
29
-
-
77957842622
-
CHARMM additive all-atom force field for glycosidic linkages in carbohydrates involving furanoses
-
1:CAS:528:DC%2BC3cXhtFKlu73F 2958709 20845956 10.1021/jp105758h
-
Raman EP, Guvench O, MacKerell AD (2010) CHARMM additive all-atom force field for glycosidic linkages in carbohydrates involving furanoses. J Phys Chem B 114:12981-12994
-
(2010)
J Phys Chem B
, vol.114
, pp. 12981-12994
-
-
Raman, E.P.1
Guvench, O.2
Mackerell, A.D.3
-
30
-
-
85076958221
-
"Lomonosov": Supercomputing at Moscow State University
-
J.S. Vetter (eds) CRC Boca Raton
-
Sadovnichy V, Tikhonravov A, Voevodin V, Opanasenko V (2013) "Lomonosov": supercomputing at Moscow State University. In: Vetter JS (ed) Contemporary high performance computing: from petascale toward exascale. CRC, Boca Raton, pp 283-307
-
(2013)
Contemporary High Performance Computing: From Petascale Toward Exascale
, pp. 283-307
-
-
Sadovnichy, V.1
Tikhonravov, A.2
Voevodin, V.3
Opanasenko, V.4
-
31
-
-
0034906622
-
Analysis of a 10-ns molecular dynamics simulation of mouse acetylcholinesterase
-
1:CAS:528:DC%2BD3MXls1SksLk%3D 1301548 11463620 10.1016/S0006-3495(01) 75736-0
-
Tai K, Shen T, Borjesson U, Philippopoulos M, McCammon JA (2001) Analysis of a 10-ns molecular dynamics simulation of mouse acetylcholinesterase. Biophys J 81:715-724
-
(2001)
Biophys J
, vol.81
, pp. 715-724
-
-
Tai, K.1
Shen, T.2
Borjesson, U.3
Philippopoulos, M.4
McCammon, J.A.5
-
32
-
-
77955309392
-
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
-
1:CAS:528:DC%2BC3cXos1Cjur8%3D 10.1016/j.cpc.2010.04.018
-
Valiev M, Bylaska EJ, Govind N et al (2010) NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations. Comput Phys Commun 181:1477-1489
-
(2010)
Comput Phys Commun
, vol.181
, pp. 1477-1489
-
-
Valiev, M.1
Bylaska, E.J.2
Govind, N.3
-
33
-
-
0033614004
-
Asparagine and glutamine: Using hydrogen atom contacts in the choice of side-chain amide orientation
-
1:CAS:528:DyaK1MXhtV2ht7g%3D 9917408 10.1006/jmbi.1998.2401
-
Word JM, Lovell SC, Richardson JS, Richardson DC (1999) Asparagine and glutamine: using hydrogen atom contacts in the choice of side-chain amide orientation. J Mol Biol 285:1735-1747
-
(1999)
J Mol Biol
, vol.285
, pp. 1735-1747
-
-
Word, J.M.1
Lovell, S.C.2
Richardson, J.S.3
Richardson, D.C.4
|