-
1
-
-
46749092486
-
Beta-Secretase as a therapeutic target for Alzheimer's disease
-
Ghosh AK, Gemma S, Tang J. beta-Secretase as a therapeutic target for Alzheimer's disease. Neurotherapeutics. 2008;5(3): 399-408.
-
(2008)
Neurotherapeutics
, vol.5
, Issue.3
, pp. 399-408
-
-
Ghosh, A.K.1
Gemma, S.2
Tang, J.3
-
2
-
-
76449102392
-
A GPCR/secretase complex regulates beta- and gamma-secretase specificity for Abeta production and contributes to AD pathogenesis
-
Teng L, Zhao J, Wang F, et al. A GPCR/secretase complex regulates beta- and gamma-secretase specificity for Abeta production and contributes to AD pathogenesis. Cell Res. 2010;20(2):138-153.
-
(2010)
Cell Res
, vol.20
, Issue.2
, pp. 138-153
-
-
Teng, L.1
Zhao, J.2
Wang, F.3
-
3
-
-
68949206607
-
Differential effects of gamma-secretase and BACE1 inhibition on brain Abeta levels in vitro and in vivo
-
Elvang AB, Volbracht C, Pedersen LO, et al. Differential effects of gamma-secretase and BACE1 inhibition on brain Abeta levels in vitro and in vivo. J Neurochem. 2009;110(5):1377-1387.
-
(2009)
J Neurochem
, vol.110
, Issue.5
, pp. 1377-1387
-
-
Elvang, A.B.1
Volbracht, C.2
Pedersen, L.O.3
-
4
-
-
54349097757
-
Dynamics of Abeta turnover and deposition in different beta-amyloid precursor protein transgenic mouse models following gamma-secretase inhibition
-
Abramowski D, Wiederhold KH, Furrer U, et al. Dynamics of Abeta turnover and deposition in different beta-amyloid precursor protein transgenic mouse models following gamma-secretase inhibition. J Pharmacol Exp Ther. 2008;327(2):411-424.
-
(2008)
J Pharmacol Exp Ther
, vol.327
, Issue.2
, pp. 411-424
-
-
Abramowski, D.1
Wiederhold, K.H.2
Furrer, U.3
-
5
-
-
42149166766
-
Memapsin 2 (beta-secretase) inhibitors: Drug development
-
Ghosh AK, Kumaragurubaran N, Hong L, et al. Memapsin 2 (beta-secretase) inhibitors: drug development. Curr Alzheimer Res. 2008;5(2):121-131.
-
(2008)
Curr Alzheimer Res
, vol.5
, Issue.2
, pp. 121-131
-
-
Ghosh, A.K.1
Kumaragurubaran, N.2
Hong, L.3
-
7
-
-
34247561338
-
Biochemical characterization of an aspartic protease from Vigna radiata: Kinetic interactions with the classical inhibitor pepstatin implicating a tight binding mechanism
-
Kulkarni A, Rao M. Biochemical characterization of an aspartic protease from Vigna radiata: Kinetic interactions with the classical inhibitor pepstatin implicating a tight binding mechanism. Biochim Biophys Acta. 2007;1774(5):619-627.
-
(2007)
Biochim Biophys Acta
, vol.1774
, Issue.5
, pp. 619-627
-
-
Kulkarni, A.1
Rao, M.2
-
8
-
-
37849007986
-
Theoretical study on the mechanism of a ring-opening reaction of oxirane by the active-site aspartic dyad of HIV-1 protease
-
Kona J. Theoretical study on the mechanism of a ring-opening reaction of oxirane by the active-site aspartic dyad of HIV-1 protease. Org Biomol Chem. 2008;6(2):359-365.
-
(2008)
Org Biomol Chem
, vol.6
, Issue.2
, pp. 359-365
-
-
Kona, J.1
-
9
-
-
73349113980
-
Prediction of potency of protease inhibitors using free energy simulations with polarizable quantum mechanics-based ligand charges and a hybrid water model
-
Das D, Koh Y, Tojo Y, et al. Prediction of potency of protease inhibitors using free energy simulations with polarizable quantum mechanics-based ligand charges and a hybrid water model. J Chem Inf Model. 2009;49(12):2851-2862.
-
(2009)
J Chem Inf Model
, vol.49
, Issue.12
, pp. 2851-2862
-
-
Das, D.1
Koh, Y.2
Tojo, Y.3
-
10
-
-
35248815635
-
Quantum study of HIV-1 protease- bridge water interaction
-
Duan LL, Tong Y, Mei Y, et al. Quantum study of HIV-1 protease- bridge water interaction. J Chem Phys. 2007;127(14):145101.
-
(2007)
J Chem Phys
, vol.127
, Issue.14
, pp. 145101
-
-
Duan, L.L.1
Tong, Y.2
Mei, Y.3
-
11
-
-
0034613320
-
Structure of the protease domain of memapsin 2 (beta-secretase) complexed with inhibitor
-
Hong L, Koelsch G, Lin X, et al. Structure of the protease domain of memapsin 2 (beta-secretase) complexed with inhibitor. Science. 2000;290(5489):150-153.
-
(2000)
Science
, vol.290
, Issue.5489
, pp. 150-153
-
-
Hong, L.1
Koelsch, G.2
Lin, X.3
-
12
-
-
44949239669
-
The catalytic mechanism of an aspartic proteinase explored with neutron and X-ray diffraction
-
Coates L, Tuan HF, Tomanicek S, et al. The catalytic mechanism of an aspartic proteinase explored with neutron and X-ray diffraction. J Am Chem Soc. 2008;130(23):7235-7237.
-
(2008)
J Am Chem Soc
, vol.130
, Issue.23
, pp. 7235-7237
-
-
Coates, L.1
Tuan, H.F.2
Tomanicek, S.3
-
13
-
-
36849081999
-
Preliminary neutron and ultrahigh-resolution X-ray diffraction studies of the aspartic proteinase endothiapepsin cocrystallized with a gem-diol inhibitor
-
Tuan HF, Erskine P, Langan P, et al. Preliminary neutron and ultrahigh-resolution X-ray diffraction studies of the aspartic proteinase endothiapepsin cocrystallized with a gem-diol inhibitor. Acta Crystallogr Sect F Struct Biol Cryst Commun. 2007;63(Pt 12): 1080-1083.
-
(2007)
Acta Crystallogr Sect F Struct Biol Cryst Commun
, vol.63
, Issue.PT 12
, pp. 1080-1083
-
-
Tuan, H.F.1
Erskine, P.2
Langan, P.3
-
14
-
-
0035850539
-
Ab initio molecular dynamics-based assignment of the protonation state of pepstatin A/HIV-1 protease cleavage site
-
Piana S, Sebastiani D, Carloni P, et al. Ab initio molecular dynamics-based assignment of the protonation state of pepstatin A/HIV-1 protease cleavage site. J Am Chem Soc. 2001;123(36): 8730-8737.
-
(2001)
J Am Chem Soc
, vol.123
, Issue.36
, pp. 8730-8737
-
-
Piana, S.1
Sebastiani, D.2
Carloni, P.3
-
15
-
-
0347694970
-
Determination of the active site protonation state of beta-secretase from molecular dynamics simulation and docking experiment: Implications for structure-based inhibitor design
-
Park H, Lee S. Determination of the active site protonation state of beta-secretase from molecular dynamics simulation and docking experiment: implications for structure-based inhibitor design. J Am Chem Soc. 2003;125(52):16416-16422.
-
(2003)
J Am Chem Soc
, vol.125
, Issue.52
, pp. 16416-16422
-
-
Park, H.1
Lee, S.2
-
16
-
-
37249043664
-
Impact of ligand protonation on virtual screening against beta-secretase (BACE1)
-
Polgar T, Magyar C, Simon I, et al. Impact of ligand protonation on virtual screening against beta-secretase (BACE1). J Chem Inf Model. 2007;47(6):2366-2373.
-
(2007)
J Chem Inf Model
, vol.47
, Issue.6
, pp. 2366-2373
-
-
Polgar, T.1
Magyar, C.2
Simon, I.3
-
17
-
-
20144369541
-
Virtual screening for beta-secretase (BACE1) inhibitors reveals the importance of protonation states at Asp32 and Asp228
-
Polgar T, Keseru GM. Virtual screening for beta-secretase (BACE1) inhibitors reveals the importance of protonation states at Asp32 and Asp228. J Med Chem. 2005;48(11):3749-3755.
-
(2005)
J Med Chem
, vol.48
, Issue.11
, pp. 3749-3755
-
-
Polgar, T.1
Keseru, G.M.2
-
18
-
-
34547659973
-
Chemical accuracy in QM/MM calculations on enzyme-catalysed reactions
-
Mulholland AJ. Chemical accuracy in QM/MM calculations on enzyme-catalysed reactions. Chem Cent J. 2007;1:19.
-
(2007)
Chem Cent J
, vol.1
, pp. 19
-
-
Mulholland, A.J.1
-
19
-
-
70350054708
-
A combined QM/MM study on the reductive half-reaction of xanthine oxidase: Substrate orientation and mechanism
-
Metz S, Thiel W. A combined QM/MM study on the reductive half-reaction of xanthine oxidase: substrate orientation and mechanism. J Am Chem Soc. 2009;131(41):14885-14902.
-
(2009)
J Am Chem Soc
, vol.131
, Issue.41
, pp. 14885-14902
-
-
Metz, S.1
Thiel, W.2
-
21
-
-
0035150226
-
TRITON: Graphic Software for Rational Engineering of Enzymes
-
Damborsky J, Prokop, M, Koca J. TRITON: Graphic Software for Rational Engineering of Enzymes. Trends Biochem Sci. 2001;26(1):71-73.
-
(2001)
Trends Biochem Sci
, vol.26
, Issue.1
, pp. 71-73
-
-
Damborsky, J.1
Prokop, M.2
Koca, J.3
-
22
-
-
1942470549
-
Flap position of free memapsin 2 (beta-secretase), a model for flap opening in aspartic protease catalysis
-
Hong L, Tang J. Flap position of free memapsin 2 (beta-secretase), a model for flap opening in aspartic protease catalysis. Biochemistry. 2004;43(16):4689-4695.
-
(2004)
Biochemistry
, vol.43
, Issue.16
, pp. 4689-4695
-
-
Hong, L.1
Tang, J.2
-
23
-
-
85173340233
-
-
Glide v, Schrödinger, LLC, New York, NY
-
Glide v, Schrödinger, LLC, New York, NY, 2005.
-
(2005)
-
-
-
24
-
-
0037202434
-
An improved OPLS-AA force field for carbohydrates
-
Kony D, Damm W, Stoll S, et al. An improved OPLS-AA force field for carbohydrates. J Comput Chem. 2002;23(15):1416-1429.
-
(2002)
J Comput Chem
, vol.23
, Issue.15
, pp. 1416-1429
-
-
Kony, D.1
Damm, W.2
Stoll, S.3
-
25
-
-
34447317018
-
Explicit-solvent molecular dynamics simulations of the polysaccharide schizophyllan in water
-
Kony DB, Damm W, Stoll S, et al. Explicit-solvent molecular dynamics simulations of the polysaccharide schizophyllan in water. Biophys J. 2007;93(2):442-455.
-
(2007)
Biophys J
, vol.93
, Issue.2
, pp. 442-455
-
-
Kony, D.B.1
Damm, W.2
Stoll, S.3
-
26
-
-
85173358577
-
-
Maestro v, Schrödinger, LLC, New York, NY
-
Maestro v, Schrödinger, LLC, New York, NY, 2006.
-
(2006)
-
-
-
27
-
-
85173337706
-
-
QSite v, Schrödinger, LLC, New York, NY
-
QSite v, Schrödinger, LLC, New York, NY, 2005.
-
(2005)
-
-
-
28
-
-
49149121051
-
Applicability of hybrid density functional theory methods to calculation of molecular hyperpolarizability
-
Suponitsky KY, Tafur S, Masunov AE. Applicability of hybrid density functional theory methods to calculation of molecular hyperpolarizability. J Chem Phys. 2008;129(4):044109.
-
(2008)
J Chem Phys
, vol.129
, Issue.4
, pp. 044109
-
-
Suponitsky, K.Y.1
Tafur, S.2
Masunov, A.E.3
-
29
-
-
38549156159
-
Mass spectrometric characterization of beta-caryophyllene ozonolysis products in the aerosol studied using an electrospray triple quadrupole and time-of-flight analyzer hybrid system and density functional theory
-
Kanawati B, Herrmann F, Joniec S, et al. Mass spectrometric characterization of beta-caryophyllene ozonolysis products in the aerosol studied using an electrospray triple quadrupole and time-of-flight analyzer hybrid system and density functional theory. Rapid Commun Mass Spectrom. 2008;22(2):165-186.
-
(2008)
Rapid Commun Mass Spectrom
, vol.22
, Issue.2
, pp. 165-186
-
-
Kanawati, B.1
Herrmann, F.2
Joniec, S.3
-
30
-
-
50549100935
-
TRITON: A graphical tool for ligand-binding protein engineering
-
Prokop M, Adam J, Kriz Z, et al. TRITON: a graphical tool for ligand-binding protein engineering. Bioinformatics. 2008;24(17):1955-1956.
-
(2008)
Bioinformatics
, vol.24
, Issue.17
, pp. 1955-1956
-
-
Prokop, M.1
Adam, J.2
Kriz, Z.3
-
31
-
-
0842341771
-
AM1: A new general purpose quantum mechanical model
-
Dewar MJ, Zoebisch EG, Healy EF, et al. AM1: A new general purpose quantum mechanical model. J Am Chem Soc. 1985;107(13):3902-3909.
-
(1985)
J Am Chem Soc
, vol.107
, Issue.13
, pp. 3902-3909
-
-
Dewar, M.J.1
Zoebisch, E.G.2
Healy, E.F.3
-
32
-
-
0017100947
-
Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme
-
Warshel A, Levitt M. Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme. J Mol Biol. 1976;103(2):227-249.
-
(1976)
J Mol Biol
, vol.103
, Issue.2
, pp. 227-249
-
-
Warshel, A.1
Levitt, M.2
-
33
-
-
0025743628
-
Computer simulation and analysis of the reaction pathway of triosephosphate isomerase
-
Bash PA, Field MJ, Davenport RC, et al. Computer simulation and analysis of the reaction pathway of triosephosphate isomerase. Biochemistry. 1991;30(24):5826-5832.
-
(1991)
Biochemistry
, vol.30
, Issue.24
, pp. 5826-5832
-
-
Bash, P.A.1
Field, M.J.2
Davenport, R.C.3
-
34
-
-
4744338363
-
Modeling the protonation states of the catalytic aspartates in beta-secretase
-
Rajamani R, Reynolds CH. Modeling the protonation states of the catalytic aspartates in beta-secretase. J Med Chem. 2004;47(21): 5159-5166.
-
(2004)
J Med Chem
, vol.47
, Issue.21
, pp. 5159-5166
-
-
Rajamani, R.1
Reynolds, C.H.2
-
35
-
-
0037085353
-
Substrate and inhibitor profile of BACE (beta-secretase) and comparison with other mammalian aspartic proteases
-
Gruninger-Leitch F, Schlatter D, Kung E, et al. Substrate and inhibitor profile of BACE (beta-secretase) and comparison with other mammalian aspartic proteases. J Biol Chem. 2002;277(7): 4687-4693.
-
(2002)
J Biol Chem
, vol.277
, Issue.7
, pp. 4687-4693
-
-
Gruninger-Leitch, F.1
Schlatter, D.2
Kung, E.3
-
36
-
-
0036513505
-
The temperature and temperature gradient distribution in the thermophysical model of the rabbit body subjected internal and external changes of temperature
-
Rumiantsev GV. The temperature and temperature gradient distribution in the thermophysical model of the rabbit body subjected internal and external changes of temperature. Ross Fiziol Zh Im I M Sechenova. 2002;88(3):406-414.
-
(2002)
Ross Fiziol Zh Im I M Sechenova
, vol.88
, Issue.3
, pp. 406-414
-
-
Rumiantsev, G.V.1
|