-
1
-
-
0029789994
-
Molecular biology of muscarinic acetylcholine receptors
-
Wess, J. Molecular biology of muscarinic acetylcholine receptors Crit Rev. Neurobiol. 1996, 10, 69-99
-
(1996)
Crit Rev. Neurobiol.
, vol.10
, pp. 69-99
-
-
Wess, J.1
-
2
-
-
0038024615
-
The G-protein-coupled receptors in the human genome form five main families. Phylogenetic analysis, paralogon groups, and fingerprints
-
Fredriksson, R.; Lagerstrom, M. C.; Lundin, L. G.; Schioth, H. B. The G-protein-coupled receptors in the human genome form five main families. Phylogenetic analysis, paralogon groups, and fingerprints Mol. Pharmacol. 2003, 63, 1256-1272
-
(2003)
Mol. Pharmacol.
, vol.63
, pp. 1256-1272
-
-
Fredriksson, R.1
Lagerstrom, M.C.2
Lundin, L.G.3
Schioth, H.B.4
-
3
-
-
61649096359
-
G-protein-coupled receptor-focused drug discovery using a target class platform approach
-
Heilker, R.; Wolff, M.; Tautermann, C. S.; Bieler, M. G-protein-coupled receptor-focused drug discovery using a target class platform approach Drug Discovery Today 2009, 14, 231-240
-
(2009)
Drug Discovery Today
, vol.14
, pp. 231-240
-
-
Heilker, R.1
Wolff, M.2
Tautermann, C.S.3
Bieler, M.4
-
4
-
-
84887910369
-
-
Global Initiative for Chronic Obstructive Lung Disease (GOLD). Global Strategy for the Diagnosis, Management and Prevention of COPD. (updated).
-
Global Initiative for Chronic Obstructive Lung Disease (GOLD). Global Strategy for the Diagnosis, Management and Prevention of COPD. http://www.goldcopd.org/guidelines-global-strategy-for-diagnosis-management. html (updated 2013).
-
(2013)
-
-
-
5
-
-
52949146750
-
Novel long-acting bronchodilators for COPD and asthma
-
Cazzola, M.; Matera, M. G. Novel long-acting bronchodilators for COPD and asthma Br. J. Pharmacol. 2008, 155, 291-299
-
(2008)
Br. J. Pharmacol.
, vol.155
, pp. 291-299
-
-
Cazzola, M.1
Matera, M.G.2
-
6
-
-
84930479279
-
Pharmacology and therapeutics of bronchodilators
-
Cazzola, M.; Page, C. P.; Calzetta, L.; Matera, M. G. Pharmacology and therapeutics of bronchodilators Pharmacol. Rev. 2012, 64, 450-504
-
(2012)
Pharmacol. Rev.
, vol.64
, pp. 450-504
-
-
Cazzola, M.1
Page, C.P.2
Calzetta, L.3
Matera, M.G.4
-
7
-
-
77949722643
-
The constitutive activity of the human muscarinic M3 receptor unmasks differences in the pharmacology of anticholinergics
-
Casarosa, P.; Kiechle, T.; Sieger, P.; Pieper, M.; Gantner, F. The constitutive activity of the human muscarinic M3 receptor unmasks differences in the pharmacology of anticholinergics J. Pharmacol. Exp. Ther. 2010, 333, 201-209
-
(2010)
J. Pharmacol. Exp. Ther.
, vol.333
, pp. 201-209
-
-
Casarosa, P.1
Kiechle, T.2
Sieger, P.3
Pieper, M.4
Gantner, F.5
-
9
-
-
67651014864
-
Preclinical evaluation of long-acting muscarinic antagonists: Comparison of tiotropium and investigational drugs
-
Casarosa, P.; Bouyssou, T.; Germeyer, S.; Schnapp, A.; Gantner, F.; Pieper, M. Preclinical evaluation of long-acting muscarinic antagonists: comparison of tiotropium and investigational drugs J. Pharmacol. Exp. Ther. 2009, 330, 660-668
-
(2009)
J. Pharmacol. Exp. Ther.
, vol.330
, pp. 660-668
-
-
Casarosa, P.1
Bouyssou, T.2
Germeyer, S.3
Schnapp, A.4
Gantner, F.5
Pieper, M.6
-
10
-
-
84887956592
-
Understanding the mechanism of long duration of action of tiotropium: Insight into its interaction with the human M3 receptor
-
Casarosa, P.; Tautermann, C.; Kiechle, T.; Pieper, M. P.; Gantner, F. Understanding the mechanism of long duration of action of tiotropium: insight into its interaction with the human M3 receptor Am. J. Respir. Crit. Care Med. 2009, 179, A1917
-
(2009)
Am. J. Respir. Crit. Care Med.
, vol.179
, pp. 1917
-
-
Casarosa, P.1
Tautermann, C.2
Kiechle, T.3
Pieper, M.P.4
Gantner, F.5
-
11
-
-
80052462704
-
Conformational adaptation in drug-target interactions and residence time
-
Copeland, R. A. Conformational adaptation in drug-target interactions and residence time Future Med. Chem. 2011, 3, 1491-1501
-
(2011)
Future Med. Chem.
, vol.3
, pp. 1491-1501
-
-
Copeland, R.A.1
-
12
-
-
33748325882
-
Drug-target residence time and its implications for lead optimization
-
Copeland, R. A.; Pompliano, D. L.; Meek, T. D. Drug-target residence time and its implications for lead optimization Nat. Rev. Drug Discovery 2006, 5, 730-739
-
(2006)
Nat. Rev. Drug Discovery
, vol.5
, pp. 730-739
-
-
Copeland, R.A.1
Pompliano, D.L.2
Meek, T.D.3
-
13
-
-
80255131239
-
Kinetic efficiency: The missing metric for enhancing compound quality?
-
Holdgate, G. A.; Gill, A. L. Kinetic efficiency: the missing metric for enhancing compound quality? Drug Discovery Today 2011, 16, 910-913
-
(2011)
Drug Discovery Today
, vol.16
, pp. 910-913
-
-
Holdgate, G.A.1
Gill, A.L.2
-
14
-
-
77955329488
-
Drug-target residence time: Critical information for lead optimization
-
Lu, H.; Tonge, P. J. Drug-target residence time: critical information for lead optimization Curr. Opin. Chem. Biol. 2010, 14, 467-474
-
(2010)
Curr. Opin. Chem. Biol.
, vol.14
, pp. 467-474
-
-
Lu, H.1
Tonge, P.J.2
-
15
-
-
84879925936
-
Molecular determinants of drug-receptor binding kinetics
-
Pan, A. C.; Borhani, D. W.; Dror, R. O.; Shaw, D. E. Molecular determinants of drug-receptor binding kinetics Drug Discovery Today 2013, 18, 667-673
-
(2013)
Drug Discovery Today
, vol.18
, pp. 667-673
-
-
Pan, A.C.1
Borhani, D.W.2
Dror, R.O.3
Shaw, D.E.4
-
16
-
-
44049103958
-
Residence time of receptor-ligand complexes and its effect on biological function
-
Tummino, P. J.; Copeland, R. A. Residence time of receptor-ligand complexes and its effect on biological function Biochemistry 2008, 47, 5481-5492
-
(2008)
Biochemistry
, vol.47
, pp. 5481-5492
-
-
Tummino, P.J.1
Copeland, R.A.2
-
17
-
-
84885615252
-
Structure-kinetics relationships - An overlooked parameter in hit-to-lead optimization: A case of cyclopentylamines as CCR2 antagonists
-
Vilums, M.; Zweemer, A.; Yu, Z.; de Vries, H.; Hillger, J.; Wapenaar, H.; Bollen, I.; Barmare, F.; Gross, R. S.; Clemens, J. J.; Krenitsky, P. J.; Brussee, J.; Stamos, D.; Saunders, J.; Heitman, L. H.; IJzerman, A. P. Structure-kinetics relationships-an overlooked parameter in hit-to-lead optimization: a case of cyclopentylamines as CCR2 antagonists J. Med. Chem. 2013, 56, 7706-7714
-
(2013)
J. Med. Chem.
, vol.56
, pp. 7706-7714
-
-
Vilums, M.1
Zweemer, A.2
Yu, Z.3
De Vries, H.4
Hillger, J.5
Wapenaar, H.6
Bollen, I.7
Barmare, F.8
Gross, R.S.9
Clemens, J.J.10
Krenitsky, P.J.11
Brussee, J.12
Stamos, D.13
Saunders, J.14
Heitman, L.H.15
Ijzerman, A.P.16
-
18
-
-
80053911301
-
Inhalation by design: Novel tertiary amine muscarinic M(3) receptor antagonists with slow off-rate binding kinetics for inhaled once-daily treatment of chronic obstructive pulmonary disease
-
Glossop, P. A.; Watson, C. A.; Price, D. A.; Bunnage, M. E.; Middleton, D. S.; Wood, A.; James, K.; Roberts, D.; Strang, R. S.; Yeadon, M.; Perros-Huguet, C.; Clarke, N. P.; Trevethick, M. A.; Machin, I.; Stuart, E. F.; Evans, S. M.; Harrison, A. C.; Fairman, D. A.; Agoram, B.; Burrows, J. L.; Feeder, N.; Fulton, C. K.; Dillon, B. R.; Entwistle, D. A.; Spence, F. J. Inhalation by design: novel tertiary amine muscarinic M(3) receptor antagonists with slow off-rate binding kinetics for inhaled once-daily treatment of chronic obstructive pulmonary disease J. Med. Chem. 2011, 54, 6888-6904
-
(2011)
J. Med. Chem.
, vol.54
, pp. 6888-6904
-
-
Glossop, P.A.1
Watson, C.A.2
Price, D.A.3
Bunnage, M.E.4
Middleton, D.S.5
Wood, A.6
James, K.7
Roberts, D.8
Strang, R.S.9
Yeadon, M.10
Perros-Huguet, C.11
Clarke, N.P.12
Trevethick, M.A.13
MacHin, I.14
Stuart, E.F.15
Evans, S.M.16
Harrison, A.C.17
Fairman, D.A.18
Agoram, B.19
Burrows, J.L.20
Feeder, N.21
Fulton, C.K.22
Dillon, B.R.23
Entwistle, D.A.24
Spence, F.J.25
more..
-
19
-
-
79960156006
-
Biophysical mapping of the adenosine A2A receptor
-
Zhukov, A.; Andrews, S. P.; Errey, J. C.; Robertson, N.; Tehan, B.; Mason, J. S.; Marshall, F. H.; Weir, M.; Congreve, M. Biophysical mapping of the adenosine A2A receptor J. Med. Chem. 2011, 54, 4312-4323
-
(2011)
J. Med. Chem.
, vol.54
, pp. 4312-4323
-
-
Zhukov, A.1
Andrews, S.P.2
Errey, J.C.3
Robertson, N.4
Tehan, B.5
Mason, J.S.6
Marshall, F.H.7
Weir, M.8
Congreve, M.9
-
20
-
-
0033534194
-
Tiotropium (Spiriva): Mechanistical considerations and clinical profile in obstructive lung disease
-
Disse, B.; Speck, G. A.; Rominger, K. L.; Witek, T. J., Jr.; Hammer, R. Tiotropium (Spiriva): mechanistical considerations and clinical profile in obstructive lung disease Life Sci. 1999, 64, 457-464
-
(1999)
Life Sci.
, vol.64
, pp. 457-464
-
-
Disse, B.1
Speck, G.A.2
Rominger, K.L.3
Witek Jr., T.J.4
Hammer, R.5
-
21
-
-
26944440146
-
Distribution of receptor targets in the lung
-
Barnes, P. J. Distribution of receptor targets in the lung Proc. Am. Thorac. Soc. 2004, 1, 345-351
-
(2004)
Proc. Am. Thorac. Soc.
, vol.1
, pp. 345-351
-
-
Barnes, P.J.1
-
22
-
-
84862777405
-
Structure of the human M2 muscarinic acetylcholine receptor bound to an antagonist
-
Haga, K.; Kruse, A. C.; Asada, H.; Yurugi-Kobayashi, T.; Shiroishi, M.; Zhang, C.; Weis, W. I.; Okada, T.; Kobilka, B. K.; Haga, T.; Kobayashi, T. Structure of the human M2 muscarinic acetylcholine receptor bound to an antagonist Nature 2012, 482, 547-551
-
(2012)
Nature
, vol.482
, pp. 547-551
-
-
Haga, K.1
Kruse, A.C.2
Asada, H.3
Yurugi-Kobayashi, T.4
Shiroishi, M.5
Zhang, C.6
Weis, W.I.7
Okada, T.8
Kobilka, B.K.9
Haga, T.10
Kobayashi, T.11
-
23
-
-
84863115467
-
Structure and dynamics of the M3 muscarinic acetylcholine receptor
-
Kruse, A. C.; Hu, J.; Pan, A. C.; Arlow, D. H.; Rosenbaum, D. M.; Rosemond, E.; Green, H. F.; Liu, T.; Chae, P. S.; Dror, R. O.; Shaw, D. E.; Weis, W. I.; Wess, J.; Kobilka, B. K. Structure and dynamics of the M3 muscarinic acetylcholine receptor Nature 2012, 482, 552-556
-
(2012)
Nature
, vol.482
, pp. 552-556
-
-
Kruse, A.C.1
Hu, J.2
Pan, A.C.3
Arlow, D.H.4
Rosenbaum, D.M.5
Rosemond, E.6
Green, H.F.7
Liu, T.8
Chae, P.S.9
Dror, R.O.10
Shaw, D.E.11
Weis, W.I.12
Wess, J.13
Kobilka, B.K.14
-
24
-
-
36349016730
-
Roof and floor of the muscarinic binding pocket: Variations in the binding modes of orthosteric ligands
-
Goodwin, J. A.; Hulme, E. C.; Langmead, C. J.; Tehan, B. G. Roof and floor of the muscarinic binding pocket: variations in the binding modes of orthosteric ligands Mol. Pharmacol. 2007, 72, 1484-1496
-
(2007)
Mol. Pharmacol.
, vol.72
, pp. 1484-1496
-
-
Goodwin, J.A.1
Hulme, E.C.2
Langmead, C.J.3
Tehan, B.G.4
-
25
-
-
33750976700
-
Matched molecular pairs as a guide in the optimization of pharmaceutical properties; A study of aqueous solubility, plasma protein binding and oral exposure
-
Leach, A. G.; Jones, H. D.; Cosgrove, D. A.; Kenny, P. W.; Ruston, L.; MacFaul, P.; Wood, J. M.; Colclough, N.; Law, B. Matched molecular pairs as a guide in the optimization of pharmaceutical properties; a study of aqueous solubility, plasma protein binding and oral exposure J. Med. Chem. 2006, 49, 6672-6682
-
(2006)
J. Med. Chem.
, vol.49
, pp. 6672-6682
-
-
Leach, A.G.1
Jones, H.D.2
Cosgrove, D.A.3
Kenny, P.W.4
Ruston, L.5
MacFaul, P.6
Wood, J.M.7
Colclough, N.8
Law, B.9
-
26
-
-
0021336303
-
The kinetics of competitive radioligand binding predicted by the law of mass action
-
Motulsky, H. J.; Mahan, L. C. The kinetics of competitive radioligand binding predicted by the law of mass action Mol. Pharmacol. 1984, 25, 1-9
-
(1984)
Mol. Pharmacol.
, vol.25
, pp. 1-9
-
-
Motulsky, H.J.1
Mahan, L.C.2
-
27
-
-
33144459843
-
Molecular mechanism of 7TM receptor activation - A global toggle switch model
-
Schwartz, T. W.; Frimurer, T. M.; Holst, B.; Rosenkilde, M. M.; Elling, C. E. Molecular mechanism of 7TM receptor activation-a global toggle switch model Annu. Rev. Pharmacol. Toxicol. 2006, 46, 481-519
-
(2006)
Annu. Rev. Pharmacol. Toxicol.
, vol.46
, pp. 481-519
-
-
Schwartz, T.W.1
Frimurer, T.M.2
Holst, B.3
Rosenkilde, M.M.4
Elling, C.E.5
-
28
-
-
83055179348
-
Shielded hydrogen bonds as structural determinants of binding kinetics: Application in drug design
-
Schmidtke, P.; Luque, F. J.; Murray, J. B.; Barril, X. Shielded hydrogen bonds as structural determinants of binding kinetics: application in drug design J. Am. Chem. Soc. 2011, 133, 18903-18910
-
(2011)
J. Am. Chem. Soc.
, vol.133
, pp. 18903-18910
-
-
Schmidtke, P.1
Luque, F.J.2
Murray, J.B.3
Barril, X.4
-
29
-
-
0342645331
-
-
Chemical Computing Group: Montreal, Canada.
-
MOE: Molecular Operating Environment; Chemical Computing Group: Montreal, Canada, 2010.
-
(2010)
MOE: Molecular Operating Environment
-
-
-
30
-
-
36448978229
-
GPCR engineering yields high-resolution structural insights into beta2-adrenergic receptor function
-
Rosenbaum, D. M.; Cherezov, V.; Hanson, M. A.; Rasmussen, S. G.; Thian, F. S.; Kobilka, T. S.; Choi, H. J.; Yao, X. J.; Weis, W. I.; Stevens, R. C.; Kobilka, B. K. GPCR engineering yields high-resolution structural insights into beta2-adrenergic receptor function Science 2007, 318, 1266-1273
-
(2007)
Science
, vol.318
, pp. 1266-1273
-
-
Rosenbaum, D.M.1
Cherezov, V.2
Hanson, M.A.3
Rasmussen, S.G.4
Thian, F.S.5
Kobilka, T.S.6
Choi, H.J.7
Yao, X.J.8
Weis, W.I.9
Stevens, R.C.10
Kobilka, B.K.11
-
31
-
-
0033873929
-
Comparative protein structure modeling of genes and genomes
-
Marti-Renom, M. A.; Stuart, A. C.; Fiser, A.; Sanchez, R.; Melo, F.; Sali, A. Comparative protein structure modeling of genes and genomes Annu. Rev. Biophys. Biomol. Struct. 2000, 29, 291-325
-
(2000)
Annu. Rev. Biophys. Biomol. Struct.
, vol.29
, pp. 291-325
-
-
Marti-Renom, M.A.1
Stuart, A.C.2
Fiser, A.3
Sanchez, R.4
Melo, F.5
Sali, A.6
-
32
-
-
0027136282
-
Comparative protein modelling by satisfaction of spatial restraints
-
Sali, A.; Blundell, T. L. Comparative protein modelling by satisfaction of spatial restraints J. Mol. Biol. 1993, 234, 779-815
-
(1993)
J. Mol. Biol.
, vol.234
, pp. 779-815
-
-
Sali, A.1
Blundell, T.L.2
-
33
-
-
0035964342
-
Electrostatics of nanosystems: Application to microtubules and the ribosome
-
Baker, N. A.; Sept, D.; Joseph, S.; Holst, M. J.; McCammon, J. A. Electrostatics of nanosystems: application to microtubules and the ribosome Proc. Natl. Acad. Sci. U.S.A. 2001, 98, 10037-10041
-
(2001)
Proc. Natl. Acad. Sci. U.S.A.
, vol.98
, pp. 10037-10041
-
-
Baker, N.A.1
Sept, D.2
Joseph, S.3
Holst, M.J.4
McCammon, J.A.5
-
34
-
-
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
-
(2008)
J. Chem. Theory Comput.
, vol.4
, pp. 435-447
-
-
Hess, B.1
Kutzner, C.2
Van Der Spoel, D.3
Lindahl, E.4
-
35
-
-
0030999097
-
Molecular dynamics simulations of a fluid bilayer of dipalmitoylphosphatidylcholine at full hydration, constant pressure, and constant temperature
-
Berger, O.; Edholm, O.; Jahnig, F. Molecular dynamics simulations of a fluid bilayer of dipalmitoylphosphatidylcholine at full hydration, constant pressure, and constant temperature Biophys. J. 1997, 72, 2002-2013
-
(1997)
Biophys. J.
, vol.72
, pp. 2002-2013
-
-
Berger, O.1
Edholm, O.2
Jahnig, F.3
-
36
-
-
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 2006, 65, 712-725
-
(2006)
Proteins
, vol.65
, pp. 712-725
-
-
Hornak, V.1
Abel, R.2
Okur, A.3
Strockbine, B.4
Roitberg, A.5
Simmerling, C.6
-
37
-
-
20544435097
-
Exploring the helix-coil transition via all-atom equilibrium ensemble simulations
-
Sorin, E. J.; Pande, V. S. Exploring the helix-coil transition via all-atom equilibrium ensemble simulations Biophys. J. 2005, 88, 2472-2493
-
(2005)
Biophys. J.
, vol.88
, pp. 2472-2493
-
-
Sorin, E.J.1
Pande, V.S.2
-
38
-
-
0004016501
-
Comparison of simple potential functions for simulating liquid water
-
Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. Comparison of simple potential functions for simulating liquid water J. Chem. Phys. 1983, 79, 926-935
-
(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
-
39
-
-
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
-
(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
-
40
-
-
70450206724
-
-
revision B.01; 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.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A., Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian 09, revision B.01; 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
Petersson, G.A.10
Nakatsuji, H.11
Caricato, M.12
Li, X.13
Hratchian, H.P.14
Izmaylov, A.F.15
Bloino, J.16
Zheng, G.17
Sonnenberg, J.L.18
Hada, M.19
Ehara, M.20
Toyota, K.21
Fukuda, R.22
Hasegawa, J.23
Ishida, M.24
Nakajima, T.25
Honda, Y.26
Kitao, O.27
Nakai, H.28
Vreven, T.29
Montgomery Jr., J.A.30
Peralta, J.E.31
Ogliaro, F.32
Bearpark, M.33
Heyd, J.J.34
Brothers, E.35
Kudin, K.N.36
Staroverov, V.N.37
Kobayashi, R.38
Normand, J.39
Raghavachari, K.40
Rendell, A.41
Burant, J.C.42
Iyengar, S.S.43
Tomasi, J.44
Cossi, M.45
Rega, N.46
Millam, J.M.47
Klene, M.48
Knox, J.E.49
Cross, J.B.50
Bakken, V.51
Adamo, C.52
Jaramillo, J.53
Gomperts, R.54
Stratmann, R.E.55
Yazyev, O.56
Austin, A.J.57
Cammi, R.58
Pomelli, C.59
Ochterski, J.W.60
Martin, R.L.61
Morokuma, K.62
Zakrzewski, V.G.63
Voth, G.A.64
Salvador, P.65
Dannenberg, J.J.66
Dapprich, S.67
Daniels, A.D.68
Farkas69
Foresman, J.B.70
Ortiz, J.V.71
Cioslowski, J.72
Fox, D.J.73
more..
-
41
-
-
84865228751
-
ACPYPE - AnteChamber PYthon Parser interfacE
-
Sousa da Silva, A.; Vranken, W. ACPYPE-AnteChamber PYthon Parser interfacE BMC Res. Notes 2012, 5, 367
-
(2012)
BMC Res. Notes
, vol.5
, pp. 367
-
-
Sousa Da Silva, A.1
Vranken, W.2
-
42
-
-
77954256616
-
G-membed: Efficient insertion of a membrane protein into an equilibrated lipid bilayer with minimal perturbation
-
Wolf, M. G.; Hoefling, M.; Ponte-Santamaria, C.; Grubmüller, H.; Groenhof, G. g-membed: efficient insertion of a membrane protein into an equilibrated lipid bilayer with minimal perturbation J. Comput. Chem. 2010, 31, 2169-2174
-
(2010)
J. Comput. Chem.
, vol.31
, pp. 2169-2174
-
-
Wolf, M.G.1
Hoefling, M.2
Ponte-Santamaria, C.3
Grubmüller, H.4
Groenhof, G.5
-
43
-
-
33750587438
-
Molecular dynamics with coupling to an external bath
-
Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; DiNola, A.; Haak, J. R. Molecular dynamics with coupling to an external bath J. Chem. Phys. 1984, 81, 3684-3690
-
(1984)
J. Chem. Phys.
, vol.81
, pp. 3684-3690
-
-
Berendsen, H.J.C.1
Postma, J.P.M.2
Van Gunsteren, W.F.3
Dinola, A.4
Haak, J.R.5
-
44
-
-
33846086933
-
Canonical sampling through velocity rescaling
-
Bussi, G.; Donadio, D.; Parrinello, M. Canonical sampling through velocity rescaling J. Chem. Phys. 2007, 126, 014101-014107
-
(2007)
J. Chem. Phys.
, vol.126
, pp. 014101-014107
-
-
Bussi, G.1
Donadio, D.2
Parrinello, M.3
-
45
-
-
0019707626
-
Polymorphic transitions in single crystals: A new molecular dynamics method
-
Parrinello, M.; Rahman, A. Polymorphic transitions in single crystals: a new molecular dynamics method J. Appl. Phys. 1981, 52, 7182-7190
-
(1981)
J. Appl. Phys.
, vol.52
, pp. 7182-7190
-
-
Parrinello, M.1
Rahman, A.2
-
46
-
-
33645961739
-
A smooth particle mesh Ewald method
-
Essmann, U.; Perera, L.; Berkowitz, M. L.; Darden, T.; Lee, H.; Pedersen, L. G. A smooth particle mesh Ewald method J. Chem. Phys. 1995, 103, 8577-8593
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 8577-8593
-
-
Essmann, U.1
Perera, L.2
Berkowitz, M.L.3
Darden, T.4
Lee, H.5
Pedersen, L.G.6
-
47
-
-
84986440341
-
Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water models
-
Miyamoto, S.; Kollman, P. A. Settle: an analytical version of the SHAKE and RATTLE algorithm for rigid water models J. Comput. Chem. 1992, 13, 952-962
-
(1992)
J. Comput. Chem.
, vol.13
, pp. 952-962
-
-
Miyamoto, S.1
Kollman, P.A.2
-
48
-
-
0000388705
-
LINCS: A linear constraint solver for molecular simulations
-
Hess, B.; Bekker, H.; Berendsen, H. J. C.; Fraaije, J. G. E. M. LINCS: a linear constraint solver for molecular simulations J. Comput. Chem. 1997, 18, 1463-1472
-
(1997)
J. Comput. Chem.
, vol.18
, pp. 1463-1472
-
-
Hess, B.1
Bekker, H.2
Berendsen, H.J.C.3
Fraaije, J.G.E.M.4
|