-
1
-
-
84906242121
-
Chemical basis of interactions between engineered nanoparticles and biological systems
-
Mu, Q.; Jiang, G.; Chen, L.; Zhou, H.; Fourches, D.; Tropsha, A.; Yan, B. Chemical basis of interactions between engineered nanoparticles and biological systems Chem. Rev. 2014, 114, 7740-7781 10.1021/cr400295a
-
(2014)
Chem. Rev.
, vol.114
, pp. 7740-7781
-
-
Mu, Q.1
Jiang, G.2
Chen, L.3
Zhou, H.4
Fourches, D.5
Tropsha, A.6
Yan, B.7
-
2
-
-
79951898882
-
Interactions of nanoparticles with plasma proteins: Implication on clearance and toxicity of drug delivery systems
-
Karmali, P. P.; Simberg, D. Interactions of nanoparticles with plasma proteins: implication on clearance and toxicity of drug delivery systems Expert Opin. Drug Delivery 2011, 8, 343-357 10.1517/17425247.2011.554818
-
(2011)
Expert Opin. Drug Delivery
, vol.8
, pp. 343-357
-
-
Karmali, P.P.1
Simberg, D.2
-
3
-
-
38849111818
-
Cytotoxicity of nanoparticles
-
Lewinski, N.; Colvin, V.; Drezek, R. Cytotoxicity of nanoparticles Small 2008, 4, 26-49 10.1002/smll.200700595
-
(2008)
Small
, vol.4
, pp. 26-49
-
-
Lewinski, N.1
Colvin, V.2
Drezek, R.3
-
4
-
-
33847789142
-
Understanding the nanoparticle-protein corona using methods to quantify exchange rates and affinities of proteins for nanoparticles
-
Cedervall, T.; Lynch, I.; Lindman, S.; Berggard, T.; Thulin, E.; Nilsson, H.; Dawson, K. A.; Linse, S. Understanding the nanoparticle-protein corona using methods to quantify exchange rates and affinities of proteins for nanoparticles Proc. Natl. Acad. Sci. U. S. A. 2007, 104, 2050-2055 10.1073/pnas.0608582104
-
(2007)
Proc. Natl. Acad. Sci. U. S. A.
, vol.104
, pp. 2050-2055
-
-
Cedervall, T.1
Lynch, I.2
Lindman, S.3
Berggard, T.4
Thulin, E.5
Nilsson, H.6
Dawson, K.A.7
Linse, S.8
-
5
-
-
84857510232
-
Toxicity of nanomaterials
-
Sharifi, S.; Behzadi, S.; Laurent, S.; Forrest, M. L.; Stroeve, P.; Mahmoudi, M. Toxicity of nanomaterials Chem. Soc. Rev. 2012, 41, 2323-2343 10.1039/C1CS15188F
-
(2012)
Chem. Soc. Rev.
, vol.41
, pp. 2323-2343
-
-
Sharifi, S.1
Behzadi, S.2
Laurent, S.3
Forrest, M.L.4
Stroeve, P.5
Mahmoudi, M.6
-
6
-
-
84872034254
-
Studying the protein corona on nanoparticles by FCS
-
Nienhaus, G. U.; Maffre, P.; Nienhaus, K. Studying the protein corona on nanoparticles by FCS Methods Enzymol. 2013, 519, 115-137 10.1016/B978-0-12-405539-1.00004-X
-
(2013)
Methods Enzymol.
, vol.519
, pp. 115-137
-
-
Nienhaus, G.U.1
Maffre, P.2
Nienhaus, K.3
-
7
-
-
84868124431
-
Nanotechnology in therapeutics: A focus on nanoparticles as a drug delivery system
-
Bamrungsap, S.; Zhao, Z. L.; Chen, T.; Wang, L.; Li, C. M.; Fu, T.; Tan, W. H. Nanotechnology in therapeutics: a focus on nanoparticles as a drug delivery system Nanomedicine 2012, 7, 1253-1271 10.2217/nnm.12.87
-
(2012)
Nanomedicine
, vol.7
, pp. 1253-1271
-
-
Bamrungsap, S.1
Zhao, Z.L.2
Chen, T.3
Wang, L.4
Li, C.M.5
Fu, T.6
Tan, W.H.7
-
8
-
-
79960199378
-
Fullerene sorting proteins
-
Calvaresi, M.; Zerbetto, F. Fullerene sorting proteins Nanoscale 2011, 3, 2873-2881 10.1039/c1nr10082c
-
(2011)
Nanoscale
, vol.3
, pp. 2873-2881
-
-
Calvaresi, M.1
Zerbetto, F.2
-
9
-
-
77951740343
-
Baiting proteins with C-60
-
Calvaresi, M.; Zerbetto, F. Baiting proteins with C-60 ACS Nano 2010, 4, 2283-2299 10.1021/nn901809b
-
(2010)
ACS Nano
, vol.4
, pp. 2283-2299
-
-
Calvaresi, M.1
Zerbetto, F.2
-
10
-
-
77950516142
-
Nanoscale enzyme inhibitors: Fullerenes inhibit carbonic anhydrase by occluding the active site entrance
-
Innocenti, A.; Durdagi, S.; Doostdar, N.; Strom, T. A.; Barron, A. R.; Supuran, C. T. Nanoscale enzyme inhibitors: fullerenes inhibit carbonic anhydrase by occluding the active site entrance Bioorg. Med. Chem. 2010, 18, 2822-2828 10.1016/j.bmc.2010.03.026
-
(2010)
Bioorg. Med. Chem.
, vol.18
, pp. 2822-2828
-
-
Innocenti, A.1
Durdagi, S.2
Doostdar, N.3
Strom, T.A.4
Barron, A.R.5
Supuran, C.T.6
-
11
-
-
66249124254
-
In silico drug screening approach for the design of magic bullets: A successful example with anti-HIV fullerene derivatized amino acids
-
Durdagi, S.; Supuran, C. T.; Strom, T. A.; Doostdar, N.; Kumar, M. K.; Barron, A. R.; Mavromoustakos, T.; Papadopoulos, M. G. In silico drug screening approach for the design of magic bullets: a successful example with anti-HIV fullerene derivatized amino acids J. Chem. Inf. Model. 2009, 49, 1139-1143 10.1021/ci900047s
-
(2009)
J. Chem. Inf. Model.
, vol.49
, pp. 1139-1143
-
-
Durdagi, S.1
Supuran, C.T.2
Strom, T.A.3
Doostdar, N.4
Kumar, M.K.5
Barron, A.R.6
Mavromoustakos, T.7
Papadopoulos, M.G.8
-
12
-
-
84887205137
-
Potential Medical Applications of Fullerenes: An Overview
-
Wiley-Blackwell: Chichester, U.K
-
Thakral, S.; Thakral, N. K. Potential Medical Applications of Fullerenes: An Overview. In Bio-Nanotechnology; Wiley-Blackwell: Chichester, U.K., 2013; pp 424-441.
-
(2013)
Bio-Nanotechnology
, pp. 424-441
-
-
Thakral, S.1
Thakral, N.K.2
-
13
-
-
84890862428
-
Fullerene-biomolecule conjugates and their biomedicinal applications
-
Cui, Q.; Yang, X.; Ebrahimi, A.; Li, J. Fullerene-biomolecule conjugates and their biomedicinal applications Int. J. Nanomed. 2013, 9, 77-92 10.2147/IJN.S52829
-
(2013)
Int. J. Nanomed.
, vol.9
, pp. 77-92
-
-
Cui, Q.1
Yang, X.2
Ebrahimi, A.3
Li, J.4
-
14
-
-
84875206491
-
Functionalizing nanoparticles with biological molecules: Developing chemistries that facilitate nanotechnology
-
Sapsford, K. E.; Algar, W. R.; Berti, L.; Gemmill, K. B.; Casey, B. J.; Oh, E.; Stewart, M. H.; Medintz, I. L. Functionalizing nanoparticles with biological molecules: Developing chemistries that facilitate nanotechnology Chem. Rev. 2013, 113, 1904-2074 10.1021/cr300143v
-
(2013)
Chem. Rev.
, vol.113
, pp. 1904-2074
-
-
Sapsford, K.E.1
Algar, W.R.2
Berti, L.3
Gemmill, K.B.4
Casey, B.J.5
Oh, E.6
Stewart, M.H.7
Medintz, I.L.8
-
15
-
-
46149113117
-
Medicinal applications of fullerenes
-
Bakry, R.; Vallant, R. M.; Najam-Ul-Haq, M.; Rainer, M.; Szabo, Z.; Huck, C. W.; Bonn, G. K. Medicinal applications of fullerenes Int. J. Nanomed. 2007, 2, 639-649
-
(2007)
Int. J. Nanomed.
, vol.2
, pp. 639-649
-
-
Bakry, R.1
Vallant, R.M.2
Najam-Ul-Haq, M.3
Rainer, M.4
Szabo, Z.5
Huck, C.W.6
Bonn, G.K.7
-
16
-
-
0344495996
-
Synthesis and anti-HIV properties of new water-soluble bis-functionalized[60]fullerene derivatives
-
Bosi, S.; Da Ros, T.; Spalluto, G.; Balzarini, J.; Prato, M. Synthesis and anti-HIV properties of new water-soluble bis-functionalized[60]fullerene derivatives Bioorg. Med. Chem. Lett. 2003, 13, 4437-4440 10.1016/j.bmcl.2003.09.016
-
(2003)
Bioorg. Med. Chem. Lett.
, vol.13
, pp. 4437-4440
-
-
Bosi, S.1
Da Ros, T.2
Spalluto, G.3
Balzarini, J.4
Prato, M.5
-
17
-
-
84907042785
-
Binding of fullerenes to amyloid beta fibrils: Size matters
-
Huy, P. D. Q.; Li, M. S. Binding of fullerenes to amyloid beta fibrils: size matters Phys. Chem. Chem. Phys. 2014, 16, 20030-20040 10.1039/C4CP02348J
-
(2014)
Phys. Chem. Chem. Phys.
, vol.16
, pp. 20030-20040
-
-
Huy, P.D.Q.1
Li, M.S.2
-
18
-
-
0033797981
-
The role of albumin in critical illness
-
Nicholson, J. P.; Wolmarans, M. R.; Park, G. R. The role of albumin in critical illness Brit J. Anaesth 2000, 85, 599-610 10.1093/bja/85.4.599
-
(2000)
Brit J. Anaesth
, vol.85
, pp. 599-610
-
-
Nicholson, J.P.1
Wolmarans, M.R.2
Park, G.R.3
-
19
-
-
84906783332
-
A clinical update of using albumin as a drug vehicle - A commentary
-
Kratz, F. A clinical update of using albumin as a drug vehicle-A commentary J. Controlled Release 2014, 190, 331-336 10.1016/j.jconrel.2014.03.013
-
(2014)
J. Controlled Release
, vol.190
, pp. 331-336
-
-
Kratz, F.1
-
20
-
-
84895488695
-
Interactive association of drugs binding to human serum albumin
-
Yang, F.; Zhang, Y.; Liang, H. Interactive association of drugs binding to human serum albumin Int. J. Mol. Sci. 2014, 15, 3580-3595 10.3390/ijms15033580
-
(2014)
Int. J. Mol. Sci.
, vol.15
, pp. 3580-3595
-
-
Yang, F.1
Zhang, Y.2
Liang, H.3
-
21
-
-
30344446232
-
The extraordinary ligand binding properties of human serum albumin
-
Fasano, M.; Curry, S.; Terreno, E.; Galliano, M.; Fanali, G.; Narciso, P.; Notari, S.; Ascenzi, P. The extraordinary ligand binding properties of human serum albumin IUBMB Life 2005, 57, 787-796 10.1080/15216540500404093
-
(2005)
IUBMB Life
, vol.57
, pp. 787-796
-
-
Fasano, M.1
Curry, S.2
Terreno, E.3
Galliano, M.4
Fanali, G.5
Narciso, P.6
Notari, S.7
Ascenzi, P.8
-
22
-
-
35348930538
-
Protein conformation changes induced by a novel organophosphate-containing water-soluble derivative of a C60 fullerene nanoparticle
-
Zhang, X.-f.; Shu, C.-y.; Xie, L.; Wang, C.-r.; Zhang, Y.-z.; Xiang, J.-f.; Li, L.; Tang, Y.-l. Protein conformation changes induced by a novel organophosphate-containing water-soluble derivative of a C60 fullerene nanoparticle J. Phys. Chem. C 2007, 111, 14327-14333 10.1021/jp073267u
-
(2007)
J. Phys. Chem. C
, vol.111
, pp. 14327-14333
-
-
Zhang, X.-F.1
Shu, C.-Y.2
Xie, L.3
Wang, C.-R.4
Zhang, Y.-Z.5
Xiang, J.-F.6
Li, L.7
Tang, Y.-L.8
-
23
-
-
0026664548
-
Atomic-structure and chemistry of human serum-albumin
-
He, X. M.; Carter, D. C. Atomic-structure and chemistry of human serum-albumin Nature 1992, 358, 209-215 10.1038/358209a0
-
(1992)
Nature
, vol.358
, pp. 209-215
-
-
He, X.M.1
Carter, D.C.2
-
24
-
-
21744445084
-
A molecular dynamics study of human serum albumin binding sites
-
Artali, R.; Bombieri, G.; Calabi, L.; Del Pra, A. A molecular dynamics study of human serum albumin binding sites Farmaco 2005, 60, 485-495 10.1016/j.farmac.2005.04.010
-
(2005)
Farmaco
, vol.60
, pp. 485-495
-
-
Artali, R.1
Bombieri, G.2
Calabi, L.3
Del Pra, A.4
-
25
-
-
50249122634
-
Structure, photophysical property, and cytotoxicity of human serum albumin complexed with tris(dicarboxymethylene)[60]fullerene
-
Qu, X.; Komatsu, T.; Sato, T.; Glatter, O.; Horinouchi, H.; Kobayashi, K.; Tsuchida, E. Structure, photophysical property, and cytotoxicity of human serum albumin complexed with tris(dicarboxymethylene)[60]fullerene Bioconjugate Chem. 2008, 19, 1556-1560 10.1021/bc800207j
-
(2008)
Bioconjugate Chem.
, vol.19
, pp. 1556-1560
-
-
Qu, X.1
Komatsu, T.2
Sato, T.3
Glatter, O.4
Horinouchi, H.5
Kobayashi, K.6
Tsuchida, E.7
-
26
-
-
84862809856
-
Binding of fullerol to human serum albumin: Spectroscopic and electrochemical approach
-
Zhang, M. F.; Xu, Z. Q.; Ge, Y. S.; Jiang, F. L.; Liu, Y. Binding of fullerol to human serum albumin: spectroscopic and electrochemical approach J. Photochem. Photobiol., B 2012, 108, 34-43 10.1016/j.jphotobiol.2011.12.006
-
(2012)
J. Photochem. Photobiol., B
, vol.108
, pp. 34-43
-
-
Zhang, M.F.1
Xu, Z.Q.2
Ge, Y.S.3
Jiang, F.L.4
Liu, Y.5
-
27
-
-
84864234552
-
Maximizing the relaxivity of Gd-complex by synergistic effect of HSA and carboxylfullerene
-
Zhen, M.; Zheng, J.; Ye, L.; Li, S.; Jin, C.; Li, K.; Qiu, D.; Han, H.; Shu, C.; Yang, Y. et al. Maximizing the relaxivity of Gd-complex by synergistic effect of HSA and carboxylfullerene ACS Appl. Mater. Interfaces 2012, 4, 3724-3729 10.1021/am300817z
-
(2012)
ACS Appl. Mater. Interfaces
, vol.4
, pp. 3724-3729
-
-
Zhen, M.1
Zheng, J.2
Ye, L.3
Li, S.4
Jin, C.5
Li, K.6
Qiu, D.7
Han, H.8
Shu, C.9
Yang, Y.10
-
28
-
-
84881312332
-
Preparation of soluble stable C60/human serum albumin nanoparticles via cyclodextrin complexation and their reactive oxygen production characteristics
-
Abdulmalik, A.; Hibah, A.; Zainy, B. M.; Makoto, A.; Daisuke, I.; Masaki, O.; Kaneto, U.; Fumitoshi, H. Preparation of soluble stable C60/human serum albumin nanoparticles via cyclodextrin complexation and their reactive oxygen production characteristics Life Sci. 2013, 93, 277-282 10.1016/j.lfs.2013.06.021
-
(2013)
Life Sci.
, vol.93
, pp. 277-282
-
-
Abdulmalik, A.1
Hibah, A.2
Zainy, B.M.3
Makoto, A.4
Daisuke, I.5
Masaki, O.6
Kaneto, U.7
Fumitoshi, H.8
-
29
-
-
80052153093
-
Interaction of human serum album and C(60) aggregates in solution
-
Song, M.; Liu, S.; Yin, J.; Wang, H. Interaction of human serum album and C(60) aggregates in solution Int. J. Mol. Sci. 2011, 12, 4964-4974 10.3390/ijms12084964
-
(2011)
Int. J. Mol. Sci.
, vol.12
, pp. 4964-4974
-
-
Song, M.1
Liu, S.2
Yin, J.3
Wang, H.4
-
30
-
-
84879035450
-
Human serum albumin interactions with C-60 fullerene studied by spectroscopy, small-angle neutron scattering, and molecular dynamics simulations
-
Li, S.; Zhao, X. C.; Mo, Y. M.; Cummings, P. T.; Heller, W. T. Human serum albumin interactions with C-60 fullerene studied by spectroscopy, small-angle neutron scattering, and molecular dynamics simulations J. Nanopart. Res. 2013, 15, 1769 10.1007/s11051-013-1769-0
-
(2013)
J. Nanopart. Res.
, vol.15
, pp. 1769
-
-
Li, S.1
Zhao, X.C.2
Mo, Y.M.3
Cummings, P.T.4
Heller, W.T.5
-
31
-
-
0037418769
-
Protein interaction with hydrated C60 fullerene in aqueous solutions
-
Rozhkov, S. P.; Goryunov, A. S.; Sukhanova, G. A.; Borisova, A. G.; Rozhkova, N. N.; Andrievsky, G. V. Protein interaction with hydrated C60 fullerene in aqueous solutions Biochem. Biophys. Res. Commun. 2003, 303, 562-566 10.1016/S0006-291X(03)00392-9
-
(2003)
Biochem. Biophys. Res. Commun.
, vol.303
, pp. 562-566
-
-
Rozhkov, S.P.1
Goryunov, A.S.2
Sukhanova, G.A.3
Borisova, A.G.4
Rozhkova, N.N.5
Andrievsky, G.V.6
-
32
-
-
25444434635
-
Formation and characterization of stable human serum albumin-tris-malonic acid [C-60]fullerene complex
-
Belgorodsky, B.; Fadeev, L.; Ittah, V.; Benyamini, H.; Zelner, S.; Huppert, D.; Kotlyar, A. B.; Gozin, M. Formation and characterization of stable human serum albumin-tris-malonic acid [C-60]fullerene complex Bioconjugate Chem. 2005, 16, 1058-1062 10.1021/bc050103c
-
(2005)
Bioconjugate Chem.
, vol.16
, pp. 1058-1062
-
-
Belgorodsky, B.1
Fadeev, L.2
Ittah, V.3
Benyamini, H.4
Zelner, S.5
Huppert, D.6
Kotlyar, A.B.7
Gozin, M.8
-
33
-
-
33645462298
-
Interaction of C-60-fullerene and carboxyfullerene with proteins: Docking and binding site alignment
-
Benyamini, H.; Shulman-Peleg, A.; Wolfson, H. J.; Belgorodsky, B.; Fadeev, L.; Gozin, M. Interaction of C-60-fullerene and carboxyfullerene with proteins: Docking and binding site alignment Bioconjugate Chem. 2006, 17, 378-386 10.1021/bc050299g
-
(2006)
Bioconjugate Chem.
, vol.17
, pp. 378-386
-
-
Benyamini, H.1
Shulman-Peleg, A.2
Wolfson, H.J.3
Belgorodsky, B.4
Fadeev, L.5
Gozin, M.6
-
34
-
-
0016801988
-
The characterization of two specific drug binding sites on human serum albumin
-
Sudlow, G.; Birkett, D. J.; Wade, D. N. The characterization of two specific drug binding sites on human serum albumin Mol. Pharmacol. 1975, 11, 824-832
-
(1975)
Mol. Pharmacol.
, vol.11
, pp. 824-832
-
-
Sudlow, G.1
Birkett, D.J.2
Wade, D.N.3
-
35
-
-
33846614094
-
A new analytical material-enhanced laser desorption ionization (MELDI) based approach for the determination of low-mass serum constituents using fullerene derivatives for selective enrichment
-
Vallant, R. M.; Szabo, Z.; Trojer, L.; Najam-ul-Haq, M.; Rainer, M.; Huck, C. W.; Bakry, R.; Bonn, G. K. A new analytical material-enhanced laser desorption ionization (MELDI) based approach for the determination of low-mass serum constituents using fullerene derivatives for selective enrichment J. Proteome Res. 2007, 6, 44-53 10.1021/pr060347m
-
(2007)
J. Proteome Res.
, vol.6
, pp. 44-53
-
-
Vallant, R.M.1
Szabo, Z.2
Trojer, L.3
Najam-Ul-Haq, M.4
Rainer, M.5
Huck, C.W.6
Bakry, R.7
Bonn, G.K.8
-
36
-
-
78751703392
-
Pulmonary toxicity of carbon nanotubes: A systematic report
-
Kayat, J.; Gajbhiye, V.; Tekade, R. K.; Jain, N. K. Pulmonary toxicity of carbon nanotubes: a systematic report Nanomedicine 2011, 7, 40-49 10.1016/j.nano.2010.06.008
-
(2011)
Nanomedicine
, vol.7
, pp. 40-49
-
-
Kayat, J.1
Gajbhiye, V.2
Tekade, R.K.3
Jain, N.K.4
-
37
-
-
79960976047
-
Fullerenolates: Metallated polyhydroxylated fullerenes with potent anti-amyloid activity
-
Bobylev, A. G.; Kornev, A. B.; Bobyleva, L. G.; Shpagina, M. D.; Fadeeva, I. S.; Fadeev, R. S.; Deryabin, D. G.; Balzarini, J.; Troshin, P. A.; Podlubnaya, Z. A. Fullerenolates: metallated polyhydroxylated fullerenes with potent anti-amyloid activity Org. Biomol. Chem. 2011, 9, 5714-5719 10.1039/c1ob05067b
-
(2011)
Org. Biomol. Chem.
, vol.9
, pp. 5714-5719
-
-
Bobylev, A.G.1
Kornev, A.B.2
Bobyleva, L.G.3
Shpagina, M.D.4
Fadeeva, I.S.5
Fadeev, R.S.6
Deryabin, D.G.7
Balzarini, J.8
Troshin, P.A.9
Podlubnaya, Z.A.10
-
38
-
-
0025068367
-
Mutagenic and genotoxic properties of singlet oxygen
-
Piette, J. Mutagenic and genotoxic properties of singlet oxygen J. Photochem. Photobiol., B 1990, 4, 335-339 10.1016/1011-1344(90)85039-Y
-
(1990)
J. Photochem. Photobiol., B
, vol.4
, pp. 335-339
-
-
Piette, J.1
-
39
-
-
70350455504
-
Structural and mutagenic approach to create human serum albumin-based oxygen carrier and photosensitizer
-
Komatsu, T.; Nakagawa, A.; Qu, X. Structural and mutagenic approach to create human serum albumin-based oxygen carrier and photosensitizer Drug Metab. Pharmacokinet. 2009, 24, 287-299 10.2133/dmpk.24.287
-
(2009)
Drug Metab. Pharmacokinet.
, vol.24
, pp. 287-299
-
-
Komatsu, T.1
Nakagawa, A.2
Qu, X.3
-
40
-
-
40649101151
-
Rescoring docking hit lists for model cavity sites: Predictions and experimental testing
-
Graves, A. P.; Shivakumar, D. M.; Boyce, S. E.; Jacobson, M. P.; Case, D. A.; Shoichet, B. K. Rescoring docking hit lists for model cavity sites: predictions and experimental testing J. Mol. Biol. 2008, 377, 914-934 10.1016/j.jmb.2008.01.049
-
(2008)
J. Mol. Biol.
, vol.377
, pp. 914-934
-
-
Graves, A.P.1
Shivakumar, D.M.2
Boyce, S.E.3
Jacobson, M.P.4
Case, D.A.5
Shoichet, B.K.6
-
41
-
-
33748538349
-
Automatic atom type and bond type perception in molecular mechanical calculations
-
Wang, J.; Wang, W.; Kollman, P. A.; Case, D. A. Automatic atom type and bond type perception in molecular mechanical calculations J. Mol. Graphics Modell. 2006, 25, 247-260 10.1016/j.jmgm.2005.12.005
-
(2006)
J. Mol. Graphics Modell.
, vol.25
, pp. 247-260
-
-
Wang, J.1
Wang, W.2
Kollman, P.A.3
Case, D.A.4
-
42
-
-
84862614975
-
-
University of California: San Francisco
-
Case, D. A.; Darden, T. A.; Cheatham, T. E.; Simmerling, C. L.; Wang, J.; Duke, R. E.; Luo, R.; Walker, R. C.; Zhang, W.; Merz, K. M. AMBER 12; University of California: San Francisco, 2012.
-
(2012)
AMBER 12
-
-
Case, D.A.1
Darden, T.A.2
Cheatham, T.E.3
Simmerling, C.L.4
Wang, J.5
Duke, R.E.6
Luo, R.7
Walker, R.C.8
Zhang, W.9
Merz, K.M.10
-
43
-
-
84873719639
-
An overview of the Amber biomolecular simulation package
-
Salomon-Ferrer, R.; Case, D. A.; Walker, R. C. An overview of the Amber biomolecular simulation package Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2013, 3, 198-210 10.1002/wcms.1121
-
(2013)
Wiley Interdiscip. Rev.: Comput. Mol. Sci.
, vol.3
, pp. 198-210
-
-
Salomon-Ferrer, R.1
Case, D.A.2
Walker, R.C.3
-
44
-
-
2942532422
-
Development and testing of a general amber force field
-
Wang, J.; Wolf, R. M.; Caldwell, J. W.; Kollman, P. A.; Case, D. A. Development and testing of a general amber force field J. Comput. Chem. 2004, 25, 1157-1174 10.1002/jcc.20035
-
(2004)
J. Comput. Chem.
, vol.25
, pp. 1157-1174
-
-
Wang, J.1
Wolf, R.M.2
Caldwell, J.W.3
Kollman, P.A.4
Case, D.A.5
-
45
-
-
33748518255
-
Comparison of multiple Amber force fields and development of improved protein backbone parameters
-
Hornak, V.; Abel, R.; Okur, A.; Strockbine, B.; Roitberg, A.; Simmerling, C. Comparison of multiple Amber force fields and development of improved protein backbone parameters Proteins: Struct., Funct., Genet. 2006, 65, 712-725 10.1002/prot.21123
-
(2006)
Proteins: Struct., Funct., Genet.
, vol.65
, pp. 712-725
-
-
Hornak, V.1
Abel, R.2
Okur, A.3
Strockbine, B.4
Roitberg, A.5
Simmerling, C.6
-
46
-
-
0004016501
-
Comparison of simple potential functions for simulationg liquid water
-
Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. Comparison of simple potential functions for simulationg liquid water J. Chem. Phys. 1983, 79, 926-935 10.1063/1.445869
-
(1983)
J. Chem. Phys.
, vol.79
, pp. 926-935
-
-
Jorgensen, W.L.1
Chandrasekhar, J.2
Madura, J.D.3
Impey, R.W.4
Klein, M.L.5
-
47
-
-
0034817509
-
Langevin stabilization of molecular dynamics
-
Izaguirre, J. A.; Catarello, D. P.; Wozniak, J. M.; Skeel, R. D. Langevin stabilization of molecular dynamics J. Chem. Phys. 2001, 114, 2090-2098 10.1063/1.1332996
-
(2001)
J. Chem. Phys.
, vol.114
, pp. 2090-2098
-
-
Izaguirre, J.A.1
Catarello, D.P.2
Wozniak, J.M.3
Skeel, R.D.4
-
48
-
-
84884192184
-
Routine microsecond molecular dynamics simulations with AMBER on GPUs. 2. Explicit solvent particle mesh Ewald
-
Salomon-Ferrer, R.; Götz, A. W.; Poole, D.; Le Grand, S.; Walker, R. C. Routine microsecond molecular dynamics simulations with AMBER on GPUs. 2. Explicit solvent particle mesh Ewald J. Chem. Theory Comput. 2013, 9, 3878-3888 10.1021/ct400314y
-
(2013)
J. Chem. Theory Comput.
, vol.9
, pp. 3878-3888
-
-
Salomon-Ferrer, R.1
Götz, A.W.2
Poole, D.3
Le Grand, S.4
Walker, R.C.5
-
49
-
-
84860767348
-
Routine microsecond molecular dynamics simulations with AMBER on GPUs. 1. Generalized Born
-
Götz, A. W.; Williamson, M. J.; Xu, D.; Poole, D.; Le Grand, S.; Walker, R. C. Routine microsecond molecular dynamics simulations with AMBER on GPUs. 1. Generalized Born J. Chem. Theory Comput. 2012, 8, 1542-1555 10.1021/ct200909j
-
(2012)
J. Chem. Theory Comput.
, vol.8
, pp. 1542-1555
-
-
Götz, A.W.1
Williamson, M.J.2
Xu, D.3
Poole, D.4
Le Grand, S.5
Walker, R.C.6
-
50
-
-
84868214675
-
SPFP: Speed without compromise¯A mixed precision model for GPU accelerated molecular dynamics simulations
-
Le Grand, S.; Götz, A. W.; Walker, R. C. SPFP: Speed without compromise¯A mixed precision model for GPU accelerated molecular dynamics simulations Comput. Phys. Commun. 2013, 184, 374-380 10.1016/j.cpc.2012.09.022
-
(2013)
Comput. Phys. Commun.
, vol.184
, pp. 374-380
-
-
Le Grand, S.1
Götz, A.W.2
Walker, R.C.3
-
51
-
-
33646940952
-
Numerical integration of the Cartesian equations of motion of a system with constraints: Molecular dynamics of n-alkanes
-
Ryckaert, J. P.; Ciccotti, G.; Berendsen, H. J. C. Numerical integration of the Cartesian equations of motion of a system with constraints: Molecular dynamics of n-alkanes J. Comput. Phys. 1977, 23, 327-341 10.1016/0021-9991(77)90098-5
-
(1977)
J. Comput. Phys.
, vol.23
, pp. 327-341
-
-
Ryckaert, J.P.1
Ciccotti, G.2
Berendsen, H.J.C.3
-
52
-
-
0033556236
-
Peptide folding: When simulation meets experiment
-
Daura, X.; Gademann, K.; Jaun, B.; Seebach, D.; van Gunsteren, W. F.; Mark, A. E. Peptide folding: When simulation meets experiment Angew. Chem., Int. Ed. 1999, 38, 236-240 10.1002/(SICI)1521-3773(19990115)38:1/2<236::AID-ANIE236>3.3.CO;2-D
-
(1999)
Angew. Chem., Int. Ed.
, vol.38
, pp. 236-240
-
-
Daura, X.1
Gademann, K.2
Jaun, B.3
Seebach, D.4
Van Gunsteren, W.F.5
Mark, A.E.6
-
53
-
-
46249092554
-
GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation
-
Hess, B.; Kutzner, C.; van der Spoel, D.; Lindahl, E. GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 2008, 4, 435-447 10.1021/ct700301q
-
(2008)
J. Chem. Theory Comput.
, vol.4
, pp. 435-447
-
-
Hess, B.1
Kutzner, C.2
Van Der Spoel, D.3
Lindahl, E.4
-
54
-
-
0032006209
-
Systematic analysis of domain motions in proteins from conformational change: New results on citrate synthase and T4 lysozyme
-
Hayward, S.; Berendsen, H. J. Systematic analysis of domain motions in proteins from conformational change: new results on citrate synthase and T4 lysozyme Proteins: Struct., Funct., Genet. 1998, 30, 144-154 10.1002/(SICI)1097-0134(19980201)30:2<144::AID-PROT4>3.0.CO;2-N
-
(1998)
Proteins: Struct., Funct., Genet.
, vol.30
, pp. 144-154
-
-
Hayward, S.1
Berendsen, H.J.2
-
55
-
-
0034521981
-
Calculating structures and free energies of complex molecules: Combining molecular mechanics and continuum models
-
Kollman, P. A.; Massova, I.; Reyes, C.; Kuhn, B.; Huo, S.; Chong, L.; Lee, M.; Lee, T.; Duan, Y.; Wang, W. et al. Calculating structures and free energies of complex molecules: combining molecular mechanics and continuum models Acc. Chem. Res. 2000, 33, 889-897 10.1021/ar000033j
-
(2000)
Acc. Chem. Res.
, vol.33
, pp. 889-897
-
-
Kollman, P.A.1
Massova, I.2
Reyes, C.3
Kuhn, B.4
Huo, S.5
Chong, L.6
Lee, M.7
Lee, T.8
Duan, Y.9
Wang, W.10
-
56
-
-
0043245780
-
Insights into protein-protein binding by binding free energy calculation and free energy decomposition for the Ras-Raf and Ras-RalGDS complexes
-
Gohlke, H.; Kiel, C.; Case, D. A. Insights into protein-protein binding by binding free energy calculation and free energy decomposition for the Ras-Raf and Ras-RalGDS complexes J. Mol. Biol. 2003, 330, 891-913 10.1016/S0022-2836(03)00610-7
-
(2003)
J. Mol. Biol.
, vol.330
, pp. 891-913
-
-
Gohlke, H.1
Kiel, C.2
Case, D.A.3
-
57
-
-
84883231678
-
A contribution to the drug resistance mechanism of darunavir, amprenavir, indinavir, and saquinavir complexes with HIV-1 protease due to flap mutation I50V: A systematic MM-PBSA and thermodynamic integration study
-
Leonis, G.; Steinbrecher, T.; Papadopoulos, M. G. A contribution to the drug resistance mechanism of darunavir, amprenavir, indinavir, and saquinavir complexes with HIV-1 protease due to flap mutation I50V: a systematic MM-PBSA and thermodynamic integration study J. Chem. Inf. Model. 2013, 53, 2141-2153 10.1021/ci4002102
-
(2013)
J. Chem. Inf. Model.
, vol.53
, pp. 2141-2153
-
-
Leonis, G.1
Steinbrecher, T.2
Papadopoulos, M.G.3
-
58
-
-
79952588669
-
Assessing the performance of the MM/PBSA and MM/GBSA methods. 1. The accuracy of binding free energy calculations based on molecular dynamics simulations
-
Hou, T.; Wang, J.; Li, Y.; Wang, W. Assessing the performance of the MM/PBSA and MM/GBSA methods. 1. The accuracy of binding free energy calculations based on molecular dynamics simulations J. Chem. Inf. Model. 2011, 51, 69-82 10.1021/ci100275a
-
(2011)
J. Chem. Inf. Model.
, vol.51
, pp. 69-82
-
-
Hou, T.1
Wang, J.2
Li, Y.3
Wang, W.4
-
59
-
-
84904966105
-
Evaluation and application of MD-PB/SA in structure-based hierarchical virtual screening
-
Cao, R.; Huang, N.; Wang, Y. Evaluation and application of MD-PB/SA in structure-based hierarchical virtual screening J. Chem. Inf. Model. 2014, 54, 1987-1996 10.1021/ci5003203
-
(2014)
J. Chem. Inf. Model.
, vol.54
, pp. 1987-1996
-
-
Cao, R.1
Huang, N.2
Wang, Y.3
-
60
-
-
57549089690
-
Thiobarbiturates as sirtuin inhibitors: Virtual screening, free-energy calculations, and biological testing
-
Uciechowska, U.; Schemies, J.; Neugebauer, R. C.; Huda, E. M.; Schmitt, M. L.; Meier, R.; Verdin, E.; Jung, M.; Sippl, W. Thiobarbiturates as sirtuin inhibitors: virtual screening, free-energy calculations, and biological testing ChemMedChem 2008, 3, 1965-1976 10.1002/cmdc.200800104
-
(2008)
ChemMedChem
, vol.3
, pp. 1965-1976
-
-
Uciechowska, U.1
Schemies, J.2
Neugebauer, R.C.3
Huda, E.M.4
Schmitt, M.L.5
Meier, R.6
Verdin, E.7
Jung, M.8
Sippl, W.9
-
61
-
-
84876531626
-
Identification of sumoylation activating enzyme 1 inhibitors by structure-based virtual screening
-
Kumar, A.; Ito, A.; Hirohama, M.; Yoshida, M.; Zhang, K. Y. Identification of sumoylation activating enzyme 1 inhibitors by structure-based virtual screening J. Chem. Inf. Model. 2013, 53, 809-820 10.1021/ci300618e
-
(2013)
J. Chem. Inf. Model.
, vol.53
, pp. 809-820
-
-
Kumar, A.1
Ito, A.2
Hirohama, M.3
Yoshida, M.4
Zhang, K.Y.5
-
62
-
-
84859856495
-
Discovery of a novel acetylcholinesterase inhibitor by structure-based virtual screening techniques
-
Chen, Y.; Fang, L.; Peng, S.; Liao, H.; Lehmann, J.; Zhang, Y. Discovery of a novel acetylcholinesterase inhibitor by structure-based virtual screening techniques Bioorg. Med. Chem. Lett. 2012, 22, 3181-3187 10.1016/j.bmcl.2012.03.046
-
(2012)
Bioorg. Med. Chem. Lett.
, vol.22
, pp. 3181-3187
-
-
Chen, Y.1
Fang, L.2
Peng, S.3
Liao, H.4
Lehmann, J.5
Zhang, Y.6
-
63
-
-
80053963569
-
An optimized MM/PBSA virtual screening approach applied to an HIV-1 gp41 fusion peptide inhibitor
-
Venken, T.; Krnavek, D.; Munch, J.; Kirchhoff, F.; Henklein, P.; De Maeyer, M.; Voet, A. An optimized MM/PBSA virtual screening approach applied to an HIV-1 gp41 fusion peptide inhibitor Proteins: Struct., Funct., Genet. 2011, 79, 3221-3235 10.1002/prot.23158
-
(2011)
Proteins: Struct., Funct., Genet.
, vol.79
, pp. 3221-3235
-
-
Venken, T.1
Krnavek, D.2
Munch, J.3
Kirchhoff, F.4
Henklein, P.5
De Maeyer, M.6
Voet, A.7
-
64
-
-
35348864558
-
Validation of an automated procedure for the prediction of relative free energies of binding on a set of aldose reductase inhibitors
-
Ferrari, A. M.; Degliesposti, G.; Sgobba, M.; Rastelli, G. Validation of an automated procedure for the prediction of relative free energies of binding on a set of aldose reductase inhibitors Bioorg. Med. Chem. 2007, 15, 7865-7877 10.1016/j.bmc.2007.08.019
-
(2007)
Bioorg. Med. Chem.
, vol.15
, pp. 7865-7877
-
-
Ferrari, A.M.1
Degliesposti, G.2
Sgobba, M.3
Rastelli, G.4
-
65
-
-
84942928682
-
Alexis, et al., Elucidation of the binding mechanism of renin using a wide array of computational techniques and biological assays
-
Tzoupis, H.; Leonis, G.; Avramopoulos, A.; Reis, H.; Czyznikowska, Z.; Zerva, S.; Vergadou, N.; Peristeras, L. D.; Papavasileiou, K. D. et al. Alexis, et al., Elucidation of the binding mechanism of renin using a wide array of computational techniques and biological assays J. Mol. Graphics Modell. 2015, 62, 138-149 10.1016/j.jmgm.2015.09.015
-
(2015)
J. Mol. Graphics Modell.
, vol.62
, pp. 138-149
-
-
Tzoupis, H.1
Leonis, G.2
Avramopoulos, A.3
Reis, H.4
Czyznikowska, Z.5
Zerva, S.6
Vergadou, N.7
Peristeras, L.D.8
Papavasileiou, K.D.9
-
66
-
-
84987133653
-
New energy decomposition scheme for molecular-interactions within Hartree-Fock approximation
-
Kitaura, K.; Morokuma, K. New energy decomposition scheme for molecular-interactions within Hartree-Fock approximation Int. J. Quantum Chem. 1976, 10, 325-340 10.1002/qua.560100211
-
(1976)
Int. J. Quantum Chem.
, vol.10
, pp. 325-340
-
-
Kitaura, K.1
Morokuma, K.2
-
67
-
-
36849107181
-
Molecular Orbital Studies of Hydrogen Bonds. III. C⋯-O···H-O hydrogen bond in H2CO···H2O and H2CO···2H2O
-
Morokuma, K. Molecular Orbital Studies of Hydrogen Bonds. III. C⋯-O···H-O hydrogen bond in H2CO···H2O and H2CO···2H2O J. Chem. Phys. 1971, 55, 1236-1244 10.1063/1.1676210
-
(1971)
J. Chem. Phys.
, vol.55
, pp. 1236-1244
-
-
Morokuma, K.1
-
69
-
-
33846595219
-
Pair interaction energy decomposition analysis
-
Fedorov, D. G.; Kitaura, K. Pair interaction energy decomposition analysis J. Comput. Chem. 2007, 28, 222-237 10.1002/jcc.20496
-
(2007)
J. Comput. Chem.
, vol.28
, pp. 222-237
-
-
Fedorov, D.G.1
Kitaura, K.2
-
70
-
-
84893169025
-
General atomic and molecular electronic-structure system
-
Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S. J. et al. General atomic and molecular electronic-structure system J. Comput. Chem. 1993, 14, 1347-1363 10.1002/jcc.540141112
-
(1993)
J. Comput. Chem.
, vol.14
, pp. 1347-1363
-
-
Schmidt, M.W.1
Baldridge, K.K.2
Boatz, J.A.3
Elbert, S.T.4
Gordon, M.S.5
Jensen, J.H.6
Koseki, S.7
Matsunaga, N.8
Nguyen, K.A.9
Su, S.J.10
-
71
-
-
67650463388
-
Energy decomposition analysis of covalent bonds and intermolecular interactions
-
Su, P.; Li, H. Energy decomposition analysis of covalent bonds and intermolecular interactions J. Chem. Phys. 2009, 131, 014102 10.1063/1.3159673
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 014102
-
-
Su, P.1
Li, H.2
-
72
-
-
84890021933
-
Calculation of small molecular interactions by differences of separate total energies - Some procedures with reduced errors
-
Boys, S. F.; Bernardi, F. Calculation of small molecular interactions by differences of separate total energies-Some procedures with reduced errors Mol. Phys. 1970, 19, 553-566 10.1080/00268977000101561
-
(1970)
Mol. Phys.
, vol.19
, pp. 553-566
-
-
Boys, S.F.1
Bernardi, F.2
-
74
-
-
0032549195
-
Hydrogen bond strengths revealed by topological analyses of experimentally observed electron densities
-
Espinosa, E.; Molins, E.; Lecomte, C. Hydrogen bond strengths revealed by topological analyses of experimentally observed electron densities Chem. Phys. Lett. 1998, 285, 170-173 10.1016/S0009-2614(98)00036-0
-
(1998)
Chem. Phys. Lett.
, vol.285
, pp. 170-173
-
-
Espinosa, E.1
Molins, E.2
Lecomte, C.3
-
75
-
-
70450206724
-
-
Revision A; Gaussian, Inc. Wallingford, CT
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; et al., Gaussian 09, Revision A; Gaussian, Inc.: Wallingford, CT, 2009.
-
(2009)
Gaussian 09
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Scalmani, G.7
Barone, V.8
Mennucci, B.9
Et, Al. A.P.G.10
-
76
-
-
0037202606
-
Update of the AIM2000-program for atoms in molecules
-
Biegler-Konig, F.; Schonbohm, J. Update of the AIM2000-program for atoms in molecules J. Comput. Chem. 2002, 23, 1489-1494 10.1002/jcc.10085
-
(2002)
J. Comput. Chem.
, vol.23
, pp. 1489-1494
-
-
Biegler-Konig, F.1
Schonbohm, J.2
-
77
-
-
84906551636
-
Elucidation of conformational states, dynamics, and mechanism of binding in human kappa-opioid receptor complexes
-
Leonis, G.; Avramopoulos, A.; Salmas, R. E.; Durdagi, S.; Yurtsever, M.; Papadopoulos, M. G. Elucidation of conformational states, dynamics, and mechanism of binding in human kappa-opioid receptor complexes J. Chem. Inf. Model. 2014, 54, 2294-2308 10.1021/ci5002873
-
(2014)
J. Chem. Inf. Model.
, vol.54
, pp. 2294-2308
-
-
Leonis, G.1
Avramopoulos, A.2
Salmas, R.E.3
Durdagi, S.4
Yurtsever, M.5
Papadopoulos, M.G.6
-
78
-
-
84937216503
-
Stability and binding effects of silver(I) complexes at lipoxygenase-1
-
Vrontaki, E.; Leonis, G.; Avramopoulos, A.; Papadopoulos, M. G.; Simcic, M.; Grdadolnik, S. G.; Afantitis, A.; Melagraki, G.; Hadjikakou, S. K.; Mavromoustakos, T. Stability and binding effects of silver(I) complexes at lipoxygenase-1 J. Enzyme Inhib. Med. Chem. 2015, 30, 539-549 10.3109/14756366.2014.951348
-
(2015)
J. Enzyme Inhib. Med. Chem.
, vol.30
, pp. 539-549
-
-
Vrontaki, E.1
Leonis, G.2
Avramopoulos, A.3
Papadopoulos, M.G.4
Simcic, M.5
Grdadolnik, S.G.6
Afantitis, A.7
Melagraki, G.8
Hadjikakou, S.K.9
Mavromoustakos, T.10
-
79
-
-
77953607291
-
Binding of anti-Parkinson¯s disease drugs to human serum albumin is allosterically modulated
-
Fanali, G.; Rampoldi, V.; Masi, A. d.; Bolli, A.; Lopiano, L.; Ascenzi, P.; Fasano, M. Binding of anti-Parkinson¯s disease drugs to human serum albumin is allosterically modulated IUBMB Life 2010, 62, 371-376 10.1002/iub.317
-
(2010)
IUBMB Life
, vol.62
, pp. 371-376
-
-
Fanali, G.1
Rampoldi, V.2
Masi, A.D.3
Bolli, A.4
Lopiano, L.5
Ascenzi, P.6
Fasano, M.7
-
80
-
-
84919808019
-
Analysis of the structure and dynamics of human serum albumin
-
Guizado, T. R. Analysis of the structure and dynamics of human serum albumin J. Mol. Model. 2014, 20, 2450 10.1007/s00894-014-2450-y
-
(2014)
J. Mol. Model.
, vol.20
, pp. 2450
-
-
Guizado, T.R.1
-
81
-
-
0031683467
-
Crystal structure of human serum albumin complexed with fatty acid reveals an asymmetric distribution of binding sites
-
Curry, S.; Mandelkow, H.; Brick, P.; Franks, N. Crystal structure of human serum albumin complexed with fatty acid reveals an asymmetric distribution of binding sites Nat. Struct. Biol. 1998, 5, 827-835 10.1038/1869
-
(1998)
Nat. Struct. Biol.
, vol.5
, pp. 827-835
-
-
Curry, S.1
Mandelkow, H.2
Brick, P.3
Franks, N.4
-
82
-
-
0033062612
-
Crystal structure of human serum albumin at 2.5 A resolution
-
Sugio, S.; Kashima, A.; Mochizuki, S.; Noda, M.; Kobayashi, K. Crystal structure of human serum albumin at 2.5 A resolution Protein Eng., Des. Sel. 1999, 12, 439-446 10.1093/protein/12.6.439
-
(1999)
Protein Eng., Des. Sel.
, vol.12
, pp. 439-446
-
-
Sugio, S.1
Kashima, A.2
Mochizuki, S.3
Noda, M.4
Kobayashi, K.5
-
83
-
-
0035861982
-
Crystal structures of human serum albumin complexed with monounsaturated and polyunsaturated fatty acids
-
Petitpas, I.; Grune, T.; Bhattacharya, A. A.; Curry, S. Crystal structures of human serum albumin complexed with monounsaturated and polyunsaturated fatty acids J. Mol. Biol. 2001, 314, 955-960 10.1006/jmbi.2000.5208
-
(2001)
J. Mol. Biol.
, vol.314
, pp. 955-960
-
-
Petitpas, I.1
Grune, T.2
Bhattacharya, A.A.3
Curry, S.4
-
84
-
-
0037404491
-
In silico prediction of drug-binding strengths to human serum albumin
-
Colmenarejo, G. In silico prediction of drug-binding strengths to human serum albumin Med. Res. Rev. 2003, 23, 275-301 10.1002/med.10039
-
(2003)
Med. Res. Rev.
, vol.23
, pp. 275-301
-
-
Colmenarejo, G.1
-
85
-
-
33746218831
-
Molecular dynamics study of conformational changes in human serum albumin by binding of fatty acids
-
Fujiwara, S.-i.; Amisaki, T. Molecular dynamics study of conformational changes in human serum albumin by binding of fatty acids Proteins: Struct., Funct., Genet. 2006, 64, 730-739 10.1002/prot.21053
-
(2006)
Proteins: Struct., Funct., Genet.
, vol.64
, pp. 730-739
-
-
Fujiwara, S.-I.1
Amisaki, T.2
-
86
-
-
84896738757
-
A principal component analysis of the dynamics of subdomains and binding sites in human serum albumin
-
Paris, G.; Ramseyer, C.; Enescu, M. A principal component analysis of the dynamics of subdomains and binding sites in human serum albumin Biopolymers 2014, 101, 561-572 10.1002/bip.22418
-
(2014)
Biopolymers
, vol.101
, pp. 561-572
-
-
Paris, G.1
Ramseyer, C.2
Enescu, M.3
-
87
-
-
84862833913
-
Computational studies of darunavir into HIV-1 protease and DMPC bilayer: Necessary conditions for effective binding and the role of the flaps
-
Leonis, G.; Czyznikowska, Z.; Megariotis, G.; Reis, H.; Papadopoulos, M. G. Computational studies of darunavir into HIV-1 protease and DMPC bilayer: necessary conditions for effective binding and the role of the flaps J. Chem. Inf. Model. 2012, 52, 1542-58 10.1021/ci300014z
-
(2012)
J. Chem. Inf. Model.
, vol.52
, pp. 1542-1558
-
-
Leonis, G.1
Czyznikowska, Z.2
Megariotis, G.3
Reis, H.4
Papadopoulos, M.G.5
-
88
-
-
84855196452
-
Binding of novel fullerene inhibitors to HIV-1 protease: Insight through molecular dynamics and molecular mechanics Poisson-Boltzmann surface area calculations
-
Tzoupis, H.; Leonis, G.; Durdagi, S.; Mouchlis, V.; Mavromoustakos, T.; Papadopoulos, M. G. Binding of novel fullerene inhibitors to HIV-1 protease: insight through molecular dynamics and molecular mechanics Poisson-Boltzmann surface area calculations J. Comput.-Aided Mol. Des. 2011, 25, 959-976 10.1007/s10822-011-9475-4
-
(2011)
J. Comput.-Aided Mol. Des.
, vol.25
, pp. 959-976
-
-
Tzoupis, H.1
Leonis, G.2
Durdagi, S.3
Mouchlis, V.4
Mavromoustakos, T.5
Papadopoulos, M.G.6
-
89
-
-
84863107521
-
Dual inhibitors for aspartic proteases HIV-1 PR and renin: Advancements in AIDS-hypertension-diabetes linkage via molecular dynamics, inhibition assays, and binding free energy calculations
-
Tzoupis, H.; Leonis, G.; Megariotis, G.; Supuran, C. T.; Mavromoustakos, T.; Papadopoulos, M. G. Dual inhibitors for aspartic proteases HIV-1 PR and renin: advancements in AIDS-hypertension-diabetes linkage via molecular dynamics, inhibition assays, and binding free energy calculations J. Med. Chem. 2012, 55, 5784-5796 10.1021/jm300180r
-
(2012)
J. Med. Chem.
, vol.55
, pp. 5784-5796
-
-
Tzoupis, H.1
Leonis, G.2
Megariotis, G.3
Supuran, C.T.4
Mavromoustakos, T.5
Papadopoulos, M.G.6
-
90
-
-
83455163883
-
Conformational properties and energetic analysis of aliskiren in solution and receptor site
-
Politi, A.; Leonis, G.; Tzoupis, H.; Ntountaniotis, D.; Papadopoulos, M. G.; Grdadolnik, S. G.; Mavromoustakos, T. Conformational properties and energetic analysis of aliskiren in solution and receptor site Mol. Inf. 2011, 30, 973-985 10.1002/minf.201100077
-
(2011)
Mol. Inf.
, vol.30
, pp. 973-985
-
-
Politi, A.1
Leonis, G.2
Tzoupis, H.3
Ntountaniotis, D.4
Papadopoulos, M.G.5
Grdadolnik, S.G.6
Mavromoustakos, T.7
-
91
-
-
0035933789
-
Crystal structure analysis of warfarin binding to human serum albumin: Anatomy of drug site I
-
Petitpas, I.; Bhattacharya, A. A.; Twine, S.; East, M.; Curry, S. Crystal structure analysis of warfarin binding to human serum albumin: anatomy of drug site I J. Biol. Chem. 2001, 276, 22804-22809 10.1074/jbc.M100575200
-
(2001)
J. Biol. Chem.
, vol.276
, pp. 22804-22809
-
-
Petitpas, I.1
Bhattacharya, A.A.2
Twine, S.3
East, M.4
Curry, S.5
-
92
-
-
33646554140
-
Allosteric modulation of drug binding to human serum albumin
-
Ascenzi, P.; Bocedi, A.; Notari, S.; Fanali, G.; Fesce, R.; Fasano, M. Allosteric modulation of drug binding to human serum albumin Mini-Rev. Med. Chem. 2006, 6, 483-489 10.2174/138955706776361448
-
(2006)
Mini-Rev. Med. Chem.
, vol.6
, pp. 483-489
-
-
Ascenzi, P.1
Bocedi, A.2
Notari, S.3
Fanali, G.4
Fesce, R.5
Fasano, M.6
-
93
-
-
77951977240
-
Allostery in a monomeric protein: The case of human serum albumin
-
Ascenzi, P.; Fasano, M. Allostery in a monomeric protein: The case of human serum albumin Biophys. Chem. 2010, 148, 16-22 10.1016/j.bpc.2010.03.001
-
(2010)
Biophys. Chem.
, vol.148
, pp. 16-22
-
-
Ascenzi, P.1
Fasano, M.2
-
94
-
-
77953607291
-
Binding of anti-Parkinson¯s disease drugs to human serum albumin is allosterically modulated
-
Fanali, G.; Rampoldi, V.; di Masi, A.; Bolli, A.; Lopiano, L.; Ascenzi, P.; Fasano, M. Binding of anti-Parkinson¯s disease drugs to human serum albumin is allosterically modulated IUBMB Life 2010, 62, 371-376 10.1002/iub.317
-
(2010)
IUBMB Life
, vol.62
, pp. 371-376
-
-
Fanali, G.1
Rampoldi, V.2
Di Masi, A.3
Bolli, A.4
Lopiano, L.5
Ascenzi, P.6
Fasano, M.7
-
95
-
-
0002647038
-
3 - Ligand Binding by Albumin
-
Academic Press: San Diego
-
Peters, T., Jr. 3-Ligand Binding by Albumin. In All about Albumin; Peters, T., Ed.; Academic Press: San Diego, 1995; pp 76-132.
-
(1995)
All about Albumin
, pp. 76-132
-
-
Peters, T.1
-
96
-
-
0021030158
-
Structural requirements for drug binding to site II on human serum albumin
-
Wanwimolruk, S.; Birkett, D. J.; Brooks, P. M. Structural requirements for drug binding to site II on human serum albumin Mol. Pharmacol. 1983, 24, 458-463
-
(1983)
Mol. Pharmacol.
, vol.24
, pp. 458-463
-
-
Wanwimolruk, S.1
Birkett, D.J.2
Brooks, P.M.3
-
97
-
-
0019538149
-
Molecular aspects of ligand binding to serum albumin
-
Kragh-Hansen, U. Molecular aspects of ligand binding to serum albumin Pharmacol. Rev. 1981, 33, 17-53
-
(1981)
Pharmacol. Rev.
, vol.33
, pp. 17-53
-
-
Kragh-Hansen, U.1
|