-
1
-
-
34548813518
-
Modeling reaction mechanism of cocaine hydrolysis and rational drug design for therapeutic treatment of cocaine abuse
-
Gupta SP (Ed.). Springer-Verlag, Heidelberg, Germany
-
Zhan CG. Modeling reaction mechanism of cocaine hydrolysis and rational drug design for therapeutic treatment of cocaine abuse. In: Topics in Heterocyclic Drugs (Volume 4). Gupta SP (Ed.). Springer-Verlag, Heidelberg, Germany, 107-159 (2006).
-
(2006)
Topics in Heterocyclic Drugs
, vol.4
, pp. 107-159
-
-
Zhan, C.G.1
-
2
-
-
0030746076
-
Anticocaine catalytic antibodies: A novel approach to the problem of addiction
-
Landry DW, Yang GX. Anticocaine catalytic antibodies: a novel approach to the problem of addiction. J. Addict. Dis. 16, 1-17 (1997).
-
(1997)
J. Addict. Dis.
, vol.16
, pp. 1-17
-
-
Landry, D.W.1
Yang, G.X.2
-
4
-
-
0030735986
-
Enhancing cocaine metabolism with butyrylcholinesterase as a treatment strategy
-
Gorelick DA. Enhancing cocaine metabolism with butyrylcholinesterase as a treatment strategy. Drug Alcohol Depend. 48, 159-165 (1997).
-
(1997)
Drug Alcohol Depend.
, vol.48
, pp. 159-165
-
-
Gorelick, D.A.1
-
5
-
-
10344225664
-
Addiction as a computational process gone awry
-
Redish AD. Addiction as a computational process gone awry. Science 306, 1944-1947 (2004).
-
(2004)
Science
, vol.306
, pp. 1944-1947
-
-
Redish, A.D.1
-
6
-
-
36549031819
-
How dopamine transporter interacts with dopamine: Insights from molecular modeling and simulation
-
Huang X, Zhan CG. How dopamine transporter interacts with dopamine: insights from molecular modeling and simulation. Biophys. J. 93, 3627-3639 (2007).
-
(2007)
Biophys. J.
, vol.93
, pp. 3627-3639
-
-
Huang, X.1
Zhan, C.G.2
-
7
-
-
46049086729
-
The binding sites for cocaine and dopamine in the dopamine transporter overlap
-
Beuming T, Kniazeff J, Bergmann ML et al. The binding sites for cocaine and dopamine in the dopamine transporter overlap. Nat. Neurosci. 11, 780-789 (2008).
-
(2008)
Nat. Neurosci.
, vol.11
, pp. 780-789
-
-
Beuming, T.1
Kniazeff, J.2
Bergmann, M.L.3
-
8
-
-
3242755117
-
Agents in development for the management of cocaine abuse
-
Gorelick DA, Gardner EL, Xi ZX. Agents in development for the management of cocaine abuse. Drugs 64, 1547-1573 (2004).
-
(2004)
Drugs
, vol.64
, pp. 1547-1573
-
-
Gorelick, D.A.1
Gardner, E.L.2
Xi, Z.X.3
-
9
-
-
0027193032
-
Antibody catalyzed degradation of cocaine
-
Landry DW, Zhao K, Yang GXQ, Glickman M, Georgiadis TM. Antibody catalyzed degradation of cocaine. Science 259, 1899-1901 (1993).
-
(1993)
Science
, vol.259
, pp. 1899-1901
-
-
Landry, D.W.1
Zhao, K.2
Yang, G.X.Q.3
Glickman, M.4
Georgiadis, T.M.5
-
10
-
-
23044513572
-
First-principle studies of intermolecular and intramolecular catalysis of protonated cocaine
-
Zhan CG, Deng SX, Skiba JG et al. First-principle studies of intermolecular and intramolecular catalysis of protonated cocaine. J. Comput. Chem. 26, 980-986 (2005).
-
(2005)
J. Comput. Chem.
, vol.26
, pp. 980-986
-
-
Zhan, C.G.1
Deng, S.X.2
Skiba, J.G.3
-
11
-
-
43249083764
-
Structure-andmechanism- based design and discovery of therapeutics for cocaine overdose
-
Zheng F, Zhan CG. Structure-andmechanism- based design and discovery of therapeutics for cocaine overdose. Org. Biomol. Chem. 6, 836-843 (2008).
-
(2008)
Org. Biomol. Chem.
, vol.6
, pp. 836-843
-
-
Zheng, F.1
Zhan, C.G.2
-
13
-
-
33751097261
-
Rapid and robust protection against cocaine-induced lethality in rats by the bacterial cocaine esterase
-
Cooper ZD, Narasimhan D, Sunahara RK et al. Rapid and robust protection against cocaine-induced lethality in rats by the bacterial cocaine esterase. Mol. Pharmacol. 70, 1885-1891 (2006).
-
(2006)
Mol. Pharmacol.
, vol.70
, pp. 1885-1891
-
-
Cooper, Z.D.1
Narasimhan, D.2
Sunahara, R.K.3
-
14
-
-
33846439351
-
Cocaine esterase: Interactions with cocaine and immune responses in mice
-
Ko MC, Bowen LD, Narasimhan D et al. Cocaine esterase: interactions with cocaine and immune responses in mice. J. Pharmacol. Exp. Ther. 320, 926-933 (2007).
-
(2007)
J. Pharmacol. Exp. Ther.
, vol.320
, pp. 926-933
-
-
Ko, M.C.1
Bowen, L.D.2
Narasimhan, D.3
-
15
-
-
50249182994
-
Rational design of an enzyme mutant for anticocaine therapeutics
-
Zheng F, Zhan CG. Rational design of an enzyme mutant for anticocaine therapeutics. J. Comput. Aided Mol. Des. 22, 661-671 (2008).
-
(2008)
J. Comput. Aided Mol. Des.
, vol.22
, pp. 661-671
-
-
Zheng, F.1
Zhan, C.G.2
-
16
-
-
0035424955
-
Engineering proteins for thermostability: The use of sequence alignments versus rational design and directed evolution
-
Lehmann M, Wyss M. Engineering proteins for thermostability: the use of sequence alignments versus rational design and directed evolution. Curr. Opin. Biotechnol. 12, 371-375 (2001).
-
(2001)
Curr. Opin. Biotechnol.
, vol.12
, pp. 371-375
-
-
Lehmann, M.1
Wyss, M.2
-
17
-
-
18244373419
-
Computational thermostabilization of an enzyme
-
Korkegian A, Black ME, Baker D, Stoddard BL. Computational thermostabilization of an enzyme. Science 308, 857-860 (2005).
-
(2005)
Science
, vol.308
, pp. 857-860
-
-
Korkegian, A.1
Black, M.E.2
Baker, D.3
Stoddard, B.L.4
-
18
-
-
0041387567
-
A large scale test of computational protein design: Folding and stability of nine completely redesigned globular proteins
-
Dantas G, Kuhlman B, Callender D, Wong M, Baker D. A large scale test of computational protein design: folding and stability of nine completely redesigned globular proteins. J. Mol. Biol. 332, 449-460 (2003).
-
(2003)
J. Mol. Biol.
, vol.332
, pp. 449-460
-
-
Dantas, G.1
Kuhlman, B.2
Callender, D.3
Wong, M.4
Baker, D.5
-
19
-
-
0038752617
-
Computational design of receptor and sensor proteins with novel functions
-
Looger LL, Dwyer MA, Smith JJ, Hellinga HW. Computational design of receptor and sensor proteins with novel functions. Nature 423, 185-190 (2003).
-
(2003)
Nature
, vol.423
, pp. 185-190
-
-
Looger, L.L.1
Dwyer, M.A.2
Smith, J.J.3
Hellinga, H.W.4
-
20
-
-
0345306764
-
Design of a novel globular protein fold with atomic-level accuracy
-
Kuhlman B, Dantas G, Ireton GC, Varani G, Stoddard BL, Baker D. Design of a novel globular protein fold with atomic-level accuracy. Science 302, 1364-1368 (2003).
-
(2003)
Science
, vol.302
, pp. 1364-1368
-
-
Kuhlman, B.1
Dantas, G.2
Ireton, G.C.3
Varani, G.4
Stoddard, B.L.5
Baker, D.6
-
21
-
-
0034641749
-
Native protein sequences are close to optimal for their structures
-
Kuhlman B, Baker D. Native protein sequences are close to optimal for their structures. Proc. Natl Acad. Sci. USA 97, 10383-10388 (2000).
-
(2000)
Proc. Natl Acad. Sci. USA
, vol.97
, pp. 10383-10388
-
-
Kuhlman, B.1
Baker, D.2
-
22
-
-
59449089478
-
Thermostable variants of cocaine esterase for long-time protection against cocaine toxicity
-
Gao D, Narasimhan DL, Macdonald J et al. Thermostable variants of cocaine esterase for long-time protection against cocaine toxicity. Mol. Pharmacol. 75, 318-323 (2009).
-
(2009)
Mol. Pharmacol.
, vol.75
, pp. 318-323
-
-
Gao, D.1
Narasimhan, D.L.2
MacDonald, J.3
-
23
-
-
0001762959
-
Interpolated vibrational transition-state theory by mapping
-
Corchado JC, Coitino EL, Chuang YY, Fast PL, Truhlar DG. Interpolated vibrational transition-state theory by mapping. J. Phys. Chem. A 102, 2424-2438 (1998).
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 2424-2438
-
-
Corchado, J.C.1
Coitino, E.L.2
Chuang, Y.Y.3
Fast, P.L.4
Truhlar, D.G.5
-
24
-
-
30344445104
-
Modeling evolution of hydrogen bonding and stabilization of transition states in the process of cocaine hydrolysis catalyzed by human butyrylcholinesterase
-
Gao D, Zhan CG. Modeling evolution of hydrogen bonding and stabilization of transition states in the process of cocaine hydrolysis catalyzed by human butyrylcholinesterase. Proteins 62, 99-110 (2006).
-
(2006)
Proteins
, vol.62
, pp. 99-110
-
-
Gao, D.1
Zhan, C.G.2
-
25
-
-
29444441881
-
Modeling effects of oxyanion hole on the ester hydrolyses catalyzed by human cholinesterases
-
Gao D, Zhan CG. Modeling effects of oxyanion hole on the ester hydrolyses catalyzed by human cholinesterases. J. Phys. Chem. B 109, 23070-23076 (2005).
-
(2005)
J. Phys. Chem. B
, vol.109
, pp. 23070-23076
-
-
Gao, D.1
Zhan, C.G.2
-
26
-
-
31044435861
-
Computational design of a human butyrylcholinesterase mutant for accelerating cocaine hydrolysis based on the transition-state simulation
-
Gao D, Cho H, Yang W et al. Computational design of a human butyrylcholinesterase mutant for accelerating cocaine hydrolysis based on the transition-state simulation. Angew. Chem. Int. Ed. Engl. 45, 653-657 (2006).
-
(2006)
Angew. Chem. Int. Ed. Engl.
, vol.45
, pp. 653-657
-
-
Gao, D.1
Cho, H.2
Yang, W.3
-
27
-
-
0242669341
-
Fundamental reaction mechanism for cocaine hydrolysis in human butyrylcholinesterase
-
Zhan CG, Zheng F, Landry DW. Fundamental reaction mechanism for cocaine hydrolysis in human butyrylcholinesterase. J. Am. Chem. Soc. 125, 2462-2474 (2003).
-
(2003)
J. Am. Chem. Soc.
, vol.125
, pp. 2462-2474
-
-
Zhan, C.G.1
Zheng, F.2
Landry, D.W.3
-
28
-
-
28444433108
-
Catalytic mechanism and energy barriers for butyrylcholinesterasecatalyzed hydrolysis of cocaine
-
Zhan CG, Gao D. Catalytic mechanism and energy barriers for butyrylcholinesterasecatalyzed hydrolysis of cocaine. Biophys. J. 89, 3863-3872 (2005).
-
(2005)
Biophys. J.
, vol.89
, pp. 3863-3872
-
-
Zhan, C.G.1
Gao, D.2
-
29
-
-
15944420158
-
Molecular dynamics simulation of cocaine binding with human butyrylcholinesterase and its mutants
-
Hamza A, Cho H, Tai HH, Zhan CG. Molecular dynamics simulation of cocaine binding with human butyrylcholinesterase and its mutants. J. Phys. Chem. B 109, 4776-4782 (2005).
-
(2005)
J. Phys. Chem. B
, vol.109
, pp. 4776-4782
-
-
Hamza, A.1
Cho, H.2
Tai, H.H.3
Zhan, C.G.4
-
30
-
-
0035937713
-
Predicted Michaelis-Menten complexes of cocaine-butyrylcholinesterase: Engineering effective butyrylcholinesterase mutants for cocaine detoxication
-
Sun H, Yazal JE, Lockridge O, Schopfer LM, Brimijoin S, Pang YP. Predicted Michaelis-Menten complexes of cocaine-butyrylcholinesterase: engineering effective butyrylcholinesterase mutants for cocaine detoxication. J. Biol. Chem. 276, 9330-9336 (2005).
-
(2005)
J. Biol. Chem.
, vol.276
, pp. 9330-9336
-
-
Sun, H.1
Yazal, J.E.2
Lockridge, O.3
Schopfer, L.M.4
Brimijoin, S.5
Pang, Y.P.6
-
31
-
-
11244266133
-
Gene transfer of cocaine hydrolase suppresses cardiovascular responses to cocaine in rats
-
Gao Y, Atanasova E, Sui N, Pancook JD, Watkins JD, Brimijoin S. Gene transfer of cocaine hydrolase suppresses cardiovascular responses to cocaine in rats. Mol. Pharmacol. 67, 204-211 (2001).
-
(2001)
Mol. Pharmacol.
, vol.67
, pp. 204-211
-
-
Gao, Y.1
Atanasova, E.2
Sui, N.3
Pancook, J.D.4
Watkins, J.D.5
Brimijoin, S.6
-
32
-
-
0036077314
-
Re-engineering butyrylcholinesterase as a cocaine hydrolase
-
Sun H, Pang YP, Lockridge O, Brimijoin S. Re-engineering butyrylcholinesterase as a cocaine hydrolase. Mol. Pharmacol. 62, 220-224 (2002).
-
(2002)
Mol. Pharmacol.
, vol.62
, pp. 220-224
-
-
Sun, H.1
Pang, Y.P.2
Lockridge, O.3
Brimijoin, S.4
-
33
-
-
28044458963
-
Computational redesign of human butyrylcholinesterase for anticocaine medication
-
Pan Y, Gao D, Yang W et al. Computational redesign of human butyrylcholinesterase for anticocaine medication. Proc. Natl. Acad. Sci. USA 102, 16656-16661 (2005).
-
(2005)
Proc. Natl. Acad. Sci. USA
, vol.102
, pp. 16656-16661
-
-
Pan, Y.1
Gao, D.2
Yang, W.3
-
34
-
-
35948998959
-
Free energy perturbation (FEP) simulation on the transition-states of cocaine hydrolysis catalyzed by human butyrylcholinesterase and its mutants
-
Pan Y, Gao D, Yang W, Cho H, Zhan CG. Free energy perturbation (FEP) simulation on the transition-states of cocaine hydrolysis catalyzed by human butyrylcholinesterase and its mutants. J. Am. Chem. Soc. 129, 13537-13543 (2007).
-
(2007)
J. Am. Chem. Soc.
, vol.129
, pp. 13537-13543
-
-
Pan, Y.1
Gao, D.2
Yang, W.3
Cho, H.4
Zhan, C.G.5
-
35
-
-
51749096409
-
Most efficient cocaine hydrolase designed by virtual screening of transition States
-
Zheng F, Yang W, Ko MC et al. Most efficient cocaine hydrolase designed by virtual screening of transition States. J. Am. Chem. Soc. 130, 12148-12155 (2008).
-
(2008)
J. Am. Chem. Soc.
, vol.130
, pp. 12148-12155
-
-
Zheng, F.1
Yang, W.2
Ko, M.C.3
-
36
-
-
42149093718
-
Modeling the catalysis of anticocaine catalytic antibody: Competing reaction pathways and free energy barriers
-
Pan Y, Gao D, Zhan CG. Modeling the catalysis of anticocaine catalytic antibody: competing reaction pathways and free energy barriers. J. Am. Chem. Soc. 130, 5140-5149 (2008).
-
(2008)
J. Am. Chem. Soc.
, vol.130
, pp. 5140-5149
-
-
Pan, Y.1
Gao, D.2
Zhan, C.G.3
-
37
-
-
65549130638
-
Free energy perturbation (FEP) simulation on transition states and design of high-activity mutants of human butyrylcholinesterase for accelerating cocaine metabolism
-
Yang W, Pan Y, Zheng F, Cho H, Tai HH, Zhan CG. Free energy perturbation (FEP) simulation on transition states and design of high-activity mutants of human butyrylcholinesterase for accelerating cocaine metabolism. Biophys. J. 96, 1931-1993 (2009).
-
(2009)
Biophys. J.
, vol.96
, pp. 1931-1993
-
-
Yang, W.1
Pan, Y.2
Zheng, F.3
Cho, H.4
Tai, H.H.5
Zhan, C.G.6
-
38
-
-
48749118846
-
A cocaine hydrolase engineered from human butyrylcholinesterase selectively blocks cocaine toxicity and reinstatement of drug seeking in rats
-
Brimijoin S, Gao Y, Anker JJ et al. A cocaine hydrolase engineered from human butyrylcholinesterase selectively blocks cocaine toxicity and reinstatement of drug seeking in rats. Neuropsychopharmacology 33, 2715-2725 (2008).
-
(2008)
Neuropsychopharmacology
, vol.33
, pp. 2715-2725
-
-
Brimijoin, S.1
Gao, Y.2
Anker, J.J.3
-
39
-
-
4243179662
-
Application of directed evolution technology to optimize the cocaine hydrolase activity of human butyrylcholinesterase
-
Pancook JD, Pecht G, Ader M, Mosko M, Lockridge O, Watkins JD. Application of directed evolution technology to optimize the cocaine hydrolase activity of human butyrylcholinesterase. FASEB J. 17, A565 (2003).
-
(2003)
FASEB J.
, vol.17
-
-
Pancook, J.D.1
Pecht, G.2
Ader, M.3
Mosko, M.4
Lockridge, O.5
Watkins, J.D.6
-
41
-
-
25644442464
-
Natural-like function in artificial WW domains
-
Russ WP, Lowery DM, Mishra P, Yaffe MB, Ranganathan R. Natural-like function in artificial WW domains. Nature 437, 579-583 (2005).
-
(2005)
Nature
, vol.437
, pp. 579-583
-
-
Russ, W.P.1
Lowery, D.M.2
Mishra, P.3
Yaffe, M.B.4
Ranganathan, R.5
-
42
-
-
50449084979
-
Evaluating and optimizing computational protein design force fields using fixed composition-based negative design
-
Alvizo O, Mayo SL. Evaluating and optimizing computational protein design force fields using fixed composition-based negative design. Proc. Natl Acad. Sci. USA 105, 12242-12247 (2008).
-
(2008)
Proc. Natl Acad. Sci. USA
, vol.105
, pp. 12242-12247
-
-
Alvizo, O.1
Mayo, S.L.2
-
43
-
-
33847731021
-
Computational protein design promises to revolutionize protein engineering
-
Alvizo O, Allen BD, Mayo SL. Computational protein design promises to revolutionize protein engineering. BioTechniques 42, 31-39 (2007).
-
(2007)
BioTechniques
, vol.42
, pp. 31-39
-
-
Alvizo, O.1
Allen, B.D.2
Mayo, S.L.3
-
44
-
-
0032546610
-
Construction of a novel redox protein by rational design: Conversion of a disulfide bridge into a mononuclear iron-sulfur center
-
Benson DE, Wisz MS, Liu W, Hellinga HW. Construction of a novel redox protein by rational design: conversion of a disulfide bridge into a mononuclear iron-sulfur center. Biochemistry 37, 7070-7076 (1998).
-
(1998)
Biochemistry
, vol.37
, pp. 7070-7076
-
-
Benson, D.E.1
Wisz, M.S.2
Liu, W.3
Hellinga, H.W.4
-
45
-
-
0035979773
-
Design of bioelectronic interfaces by exploiting hinge-bending motions in proteins
-
Benson DE, Conrad DW, de Lorimier RM, Trammell SA, Hellinga HW. Design of bioelectronic interfaces by exploiting hinge-bending motions in proteins. Science 293, 1641-1644 (2001).
-
(2001)
Science
, vol.293
, pp. 1641-1644
-
-
Benson, D.E.1
Conrad, D.W.2
De Lorimier, R.M.3
Trammell, S.A.4
Hellinga, H.W.5
-
46
-
-
0038752617
-
Computational design of receptor and sensor proteins with novel functions
-
Looger LL, Dwyer MA, Smith JJ, Hellinga HW. Computational design of receptor and sensor proteins with novel functions. Nature 423, 185-190 (2003).
-
(2003)
Nature
, vol.423
, pp. 185-190
-
-
Looger, L.L.1
Dwyer, M.A.2
Smith, J.J.3
Hellinga, H.W.4
-
47
-
-
2542523113
-
Computational design of receptors for an organophosphate surrogate of the nerve agent soman]
-
Allert M, Rizk SS, Looger LL, Hellinga HW. Computational design of receptors for an organophosphate surrogate of the nerve agent soman. Proc. Natl Acad. Sci. USA 101, 7907-7912 (2004).
-
(2004)
Proc. Natl Acad. Sci. USA
, vol.101
, pp. 7907-7912
-
-
Allert, M.1
Rizk, S.S.2
Looger, L.L.3
Hellinga, H.W.4
-
48
-
-
35348893697
-
Recombinant human butyrylcholinesterase from milk of transgenic animals to protect against organophosphate poisoning
-
Huang YJ, Huang Y, Baldassarre H et al. Recombinant human butyrylcholinesterase from milk of transgenic animals to protect against organophosphate poisoning. Proc. Natl Acad. Sci. USA 104, 13603-13608 (2007).
-
(2007)
Proc. Natl Acad. Sci. USA
, vol.104
, pp. 13603-13608
-
-
Huang, Y.J.1
Huang, Y.2
Baldassarre, H.3
-
49
-
-
44849117242
-
Substantially improved pharmacokinetics of recombinant human butyrylcholinesterase by fusion to human serum albumin
-
Huang YJ, Lundy PM, Lazaris A et al. Substantially improved pharmacokinetics of recombinant human butyrylcholinesterase by fusion to human serum albumin. BMC Biotechnol. 8, 50 (2008).
-
(2008)
BMC Biotechnol.
, vol.8
, pp. 50
-
-
Huang, Y.J.1
Lundy, P.M.2
Lazaris, A.3
-
50
-
-
19944386307
-
Psychostimulant withdrawal as an inducing condition in animal models of depression
-
Barr AM, Markou A. Psychostimulant withdrawal as an inducing condition in animal models of depression. Neurosci. Biobehav. Rev. 29. 675-706 (2005).
-
(2005)
Neurosci. Biobehav. Rev.
, vol.29
, pp. 675-706
-
-
Barr, A.M.1
Markou, A.2
-
51
-
-
33947316741
-
Agalsidase β: AAA review of its use in the management of Fabry disease
-
Keating GM, Simpson D. Agalsidase β: a review of its use in the management of Fabry disease. Drugs 67, 435-455 (2007).
-
(2007)
Drugs
, vol.67
, pp. 435-455
-
-
Keating, G.M.1
Simpson, D.2
-
53
-
-
40449116114
-
De novo computational design of retro-aldol enzymes
-
Jiang L, Althoff EA, Clemente FR et al. De novo computational design of retro-aldol enzymes. Science 319, 1387-1391 (2008).
-
(2008)
Science
, vol.319
, pp. 1387-1391
-
-
Jiang, L.1
Althoff, E.A.2
Clemente, F.R.3
-
54
-
-
43449098518
-
Kemp elimination catalysts by computational enzyme design
-
Röthlisberger D, Khersonsky O, Wollacott AM et al. Kemp elimination catalysts by computational enzyme design. Nature 453, 190-195 (2008).
-
(2008)
Nature
, vol.453
, pp. 190-195
-
-
Röthlisberger, D.1
Khersonsky, O.2
Wollacott, A.M.3
|