-
1
-
-
77952425740
-
Opioid pharmaceuticals and addiction: The issues, and research directions seeking solutions
-
Walwyn, W. M., Miotto, K. A., and Evans, C. J. (2010) Opioid pharmaceuticals and addiction: the issues, and research directions seeking solutions Drug Alcohol Depend. 108, 156-165 10.1016/j.drugalcdep.2010.01.001
-
(2010)
Drug Alcohol Depend.
, vol.108
, pp. 156-165
-
-
Walwyn, W.M.1
Miotto, K.A.2
Evans, C.J.3
-
3
-
-
0033013383
-
Opioids: First lessons from knockout mice
-
Kieffer, B. L. (1999) Opioids: first lessons from knockout mice Trends Pharmacol. Sci. 20, 19-26 10.1016/S0165-6147(98)01279-6
-
(1999)
Trends Pharmacol. Sci.
, vol.20
, pp. 19-26
-
-
Kieffer, B.L.1
-
4
-
-
23944485741
-
Morphine side effects in beta-arrestin 2 knockout mice
-
Raehal, K. M., Walker, J. K., and Bohn, L. M. (2005) Morphine side effects in beta-arrestin 2 knockout mice J. Pharmacol. Exp. Ther. 314, 1195-1201 10.1124/jpet.105.087254
-
(2005)
J. Pharmacol. Exp. Ther.
, vol.314
, pp. 1195-1201
-
-
Raehal, K.M.1
Walker, J.K.2
Bohn, L.M.3
-
5
-
-
0033601341
-
Enhanced morphine analgesia in mice lacking beta-arrestin 2
-
Bohn, L. M., Lefkowitz, R. J., Gainetdinov, R. R., Peppel, K., Caron, M. G., and Lin, F. T. (1999) Enhanced morphine analgesia in mice lacking beta-arrestin 2 Science 286, 2495-2498 10.1126/science.286.5449.2495
-
(1999)
Science
, vol.286
, pp. 2495-2498
-
-
Bohn, L.M.1
Lefkowitz, R.J.2
Gainetdinov, R.R.3
Peppel, K.4
Caron, M.G.5
Lin, F.T.6
-
6
-
-
84861347667
-
Differences in the characteristics of tolerance to μ-opioid receptor agonists in the colon from wild type and β-arrestin2 knockout mice
-
Maguma, H. T., Dewey, W. L., and Akbarali, H. I. (2012) Differences in the characteristics of tolerance to μ-opioid receptor agonists in the colon from wild type and β-arrestin2 knockout mice Eur. J. Pharmacol. 685, 133-140 10.1016/j.ejphar.2012.04.001
-
(2012)
Eur. J. Pharmacol.
, vol.685
, pp. 133-140
-
-
Maguma, H.T.1
Dewey, W.L.2
Akbarali, H.I.3
-
7
-
-
27844519281
-
New concepts in drug discovery: Collateral efficacy and permissive antagonism
-
Kenakin, T. (2005) New concepts in drug discovery: collateral efficacy and permissive antagonism Nat. Rev. Drug Discovery 4, 919-927 10.1038/nrd1875
-
(2005)
Nat. Rev. Drug Discovery
, vol.4
, pp. 919-927
-
-
Kenakin, T.1
-
8
-
-
34447624153
-
Collateral efficacy in drug discovery: Taking advantage of the good (allosteric) nature of 7TM receptors
-
Kenakin, T. (2007) Collateral efficacy in drug discovery: taking advantage of the good (allosteric) nature of 7TM receptors Trends Pharmacol. Sci. 28, 407-415 10.1016/j.tips.2007.06.009
-
(2007)
Trends Pharmacol. Sci.
, vol.28
, pp. 407-415
-
-
Kenakin, T.1
-
9
-
-
80053594753
-
Biased agonism
-
Kenakin, T. (2009) Biased agonism F1000 Biol. Rep. 1, 87 10.3410/B1-87
-
(2009)
F1000 Biol. Rep.
, vol.1
, pp. 87
-
-
Kenakin, T.1
-
10
-
-
34447626644
-
GPCR functional selectivity has therapeutic impact
-
Mailman, R. B. (2007) GPCR functional selectivity has therapeutic impact Trends Pharmacol. Sci. 28, 390-396 10.1016/j.tips.2007.06.002
-
(2007)
Trends Pharmacol. Sci.
, vol.28
, pp. 390-396
-
-
Mailman, R.B.1
-
11
-
-
33845903110
-
Functional selectivity and classical concepts of quantitative pharmacology
-
Urban, J. D., Clarke, W. P., von Zastrow, M., Nichols, D. E., Kobilka, B., Weinstein, H., Javitch, J. A., Roth, B. L., Christopoulos, A., Sexton, P. M., Miller, K. J., Spedding, M., and Mailman, R. B. (2006) Functional selectivity and classical concepts of quantitative pharmacology J. Pharmacol. Exp. Ther. 320, 1-13 10.1124/jpet.106.104463
-
(2006)
J. Pharmacol. Exp. Ther.
, vol.320
, pp. 1-13
-
-
Urban, J.D.1
Clarke, W.P.2
Von Zastrow, M.3
Nichols, D.E.4
Kobilka, B.5
Weinstein, H.6
Javitch, J.A.7
Roth, B.L.8
Christopoulos, A.9
Sexton, P.M.10
Miller, K.J.11
Spedding, M.12
Mailman, R.B.13
-
12
-
-
80053587249
-
Selectivity for G protein or arrestin-mediated signaling
-
In (Neve, K. Ed.) pp, Humana Press, Totowa, NJ.
-
Bohn, L. M. (2009) Selectivity for G protein or arrestin-mediated signaling. In Functional Selectivity of G Protein-Coupled Receptor Ligands (Neve, K., Ed.) pp 71-85, Humana Press, Totowa, NJ.
-
(2009)
Functional Selectivity of G Protein-Coupled Receptor Ligands
, pp. 71-85
-
-
Bohn, L.M.1
-
13
-
-
84930278822
-
Beta-arrestins: Regulatory role and therapeutic potential in opioid and cannabinoid receptor-mediated analgesia
-
Raehal, K. M. and Bohn, L. M. (2014) Beta-arrestins: regulatory role and therapeutic potential in opioid and cannabinoid receptor-mediated analgesia Handb. Exp. Pharmacol. 219, 427-443 10.1007/978-3-642-41199-1-22
-
(2014)
Handb. Exp. Pharmacol.
, vol.219
, pp. 427-443
-
-
Raehal, K.M.1
Bohn, L.M.2
-
14
-
-
33846456218
-
An opioid agonist that does not induce mu-opioid receptor - Arrestin interactions or receptor internalization
-
Groer, C. E., Tidgewell, K., Moyer, R. A., Harding, W. W., Rothman, R. B., Prisinzano, T. E., and Bohn, L. M. (2006) An opioid agonist that does not induce mu-opioid receptor - arrestin interactions or receptor internalization Mol. Pharmacol. 71, 549-557 10.1124/mol.106.028258
-
(2006)
Mol. Pharmacol.
, vol.71
, pp. 549-557
-
-
Groer, C.E.1
Tidgewell, K.2
Moyer, R.A.3
Harding, W.W.4
Rothman, R.B.5
Prisinzano, T.E.6
Bohn, L.M.7
-
15
-
-
84857142520
-
Antinociceptive effects of herkinorin, a MOP receptor agonist derived from salvinorin A in the formalin test in rats: New concepts in mu opioid receptor pharmacology: From a symposium on new concepts in mu-opioid pharmacology
-
Lamb, K., Tidgewell, K., Simpson, D. S., Bohn, L. M., and Prisinzano, T. E. (2012) Antinociceptive effects of herkinorin, a MOP receptor agonist derived from salvinorin A in the formalin test in rats: new concepts in mu opioid receptor pharmacology: from a symposium on new concepts in mu-opioid pharmacology Drug Alcohol Depend. 121, 181-188 10.1016/j.drugalcdep.2011.10.026
-
(2012)
Drug Alcohol Depend.
, vol.121
, pp. 181-188
-
-
Lamb, K.1
Tidgewell, K.2
Simpson, D.S.3
Bohn, L.M.4
Prisinzano, T.E.5
-
16
-
-
84984612101
-
Structure-based discovery of opioid analgesics with reduced side effects
-
Manglik, A., Lin, H., Aryal, D. K., McCorvy, J. D., Dengler, D., Corder, G., Levit, A., Kling, R. C., Bernat, V., Hübner, H., Huang, X. P., Sassano, M. F., Giguère, P. M., Löber, S., Da Duan, Scherrer, G., Kobilka, B. K., Gmeiner, P., Roth, B. L., and Shoichet, B. K. (2016) Structure-based discovery of opioid analgesics with reduced side effects Nature 537, 185-190 10.1038/nature19112
-
(2016)
Nature
, vol.537
, pp. 185-190
-
-
Manglik, A.1
Lin, H.2
Aryal, D.K.3
McCorvy, J.D.4
Dengler, D.5
Corder, G.6
Levit, A.7
Kling, R.C.8
Bernat, V.9
Hübner, H.10
Huang, X.P.11
Sassano, M.F.12
Giguère, P.M.13
Löber, S.14
Duan, D.15
Scherrer, G.16
Kobilka, B.K.17
Gmeiner, P.18
Roth, B.L.19
Shoichet, B.K.20
more..
-
17
-
-
84874406899
-
A G protein-biased ligand at the mu-opioid receptor is potently analgesic with reduced gastrointestinal and respiratory dysfunction compared with morphine
-
DeWire, S. M., Yamashita, D. S., Rominger, D. H., Liu, G., Cowan, C. L., Graczyk, T. M., Chen, X. T., Pitis, P. M., Gotchev, D., Yuan, C., Koblish, M., Lark, M. W., and Violin, J. D. (2013) A G protein-biased ligand at the mu-opioid receptor is potently analgesic with reduced gastrointestinal and respiratory dysfunction compared with morphine J. Pharmacol. Exp. Ther. 344, 708-717 10.1124/jpet.112.201616
-
(2013)
J. Pharmacol. Exp. Ther.
, vol.344
, pp. 708-717
-
-
DeWire, S.M.1
Yamashita, D.S.2
Rominger, D.H.3
Liu, G.4
Cowan, C.L.5
Graczyk, T.M.6
Chen, X.T.7
Pitis, P.M.8
Gotchev, D.9
Yuan, C.10
Koblish, M.11
Lark, M.W.12
Violin, J.D.13
-
18
-
-
84886532899
-
Structure-activity relationships and discovery of a G protein biased mu opioid receptor ligand, [(3-methoxythiophen-2-yl)methyl]({2-[(9R)-9-(pyridin-2-yl)-6-oxaspiro-[4.5]decan- 9-yl]ethyl})amine (TRV130), for the treatment of acute severe pain
-
Chen, X. T., Pitis, P., Liu, G., Yuan, C., Gotchev, D., Cowan, C. L., Rominger, D. H., Koblish, M., Dewire, S. M., Crombie, A. L., Violin, J. D., and Yamashita, D. S. (2013) Structure-activity relationships and discovery of a G protein biased mu opioid receptor ligand, [(3-methoxythiophen-2-yl)methyl]({2-[(9R)-9-(pyridin-2-yl)-6-oxaspiro-[4.5]decan- 9-yl]ethyl})amine (TRV130), for the treatment of acute severe pain J. Med. Chem. 56, 8019-8031 10.1021/jm4010829
-
(2013)
J. Med. Chem.
, vol.56
, pp. 8019-8031
-
-
Chen, X.T.1
Pitis, P.2
Liu, G.3
Yuan, C.4
Gotchev, D.5
Cowan, C.L.6
Rominger, D.H.7
Koblish, M.8
Dewire, S.M.9
Crombie, A.L.10
Violin, J.D.11
Yamashita, D.S.12
-
19
-
-
84898655082
-
First clinical experience with TRV130: Pharmacokinetics and pharmacodynamics in healthy volunteers
-
Soergel, D. G., Subach, R. A., Sadler, B., Connell, J., Marion, A. S., Cowan, C. L., Violin, J. D., and Lark, M. W. (2014) First clinical experience with TRV130: pharmacokinetics and pharmacodynamics in healthy volunteers J. Clin. Pharmacol. 54, 351-357 10.1002/jcph.207
-
(2014)
J. Clin. Pharmacol.
, vol.54
, pp. 351-357
-
-
Soergel, D.G.1
Subach, R.A.2
Sadler, B.3
Connell, J.4
Marion, A.S.5
Cowan, C.L.6
Violin, J.D.7
Lark, M.W.8
-
20
-
-
84953716366
-
A randomized, phase 2 study investigating TRV130, a biased ligand of the μ-opioid receptor, for the intravenous treatment of acute pain
-
Viscusi, E. R., Webster, L., Kuss, M., Daniels, S., Bolognese, J. A., Zuckerman, S., Soergel, D. G., Subach, R. A., Cook, E., and Skobieranda, F. (2016) A randomized, phase 2 study investigating TRV130, a biased ligand of the μ-opioid receptor, for the intravenous treatment of acute pain Pain 157, 264-272 10.1097/j.pain.0000000000000363
-
(2016)
Pain
, vol.157
, pp. 264-272
-
-
Viscusi, E.R.1
Webster, L.2
Kuss, M.3
Daniels, S.4
Bolognese, J.A.5
Zuckerman, S.6
Soergel, D.G.7
Subach, R.A.8
Cook, E.9
Skobieranda, F.10
-
21
-
-
84926407374
-
Biased agonism of the μ-opioid receptor by TRV130 increases analgesia and reduces on-target adverse effects versus morphine: A randomized, double-blind, placebo-controlled, crossover study in healthy volunteers
-
Soergel, D. G., Subach, R. A., Burnham, N., Lark, M. W., James, I. E., Sadler, B. M., Skobieranda, F., Violin, J. D., and Webster, L. R. (2014) Biased agonism of the μ-opioid receptor by TRV130 increases analgesia and reduces on-target adverse effects versus morphine: A randomized, double-blind, placebo-controlled, crossover study in healthy volunteers Pain 155, 1829-1835 10.1016/j.pain.2014.06.011
-
(2014)
Pain
, vol.155
, pp. 1829-1835
-
-
Soergel, D.G.1
Subach, R.A.2
Burnham, N.3
Lark, M.W.4
James, I.E.5
Sadler, B.M.6
Skobieranda, F.7
Violin, J.D.8
Webster, L.R.9
-
22
-
-
84884408705
-
Synthesis, modeling, and pharmacological evaluation of UMB 425, a mixed mu agonist/delta antagonist opioid analgesic with reduced tolerance liabilities
-
Healy, J. R., Bezawada, P., Shim, J., Jones, J. W., Kane, M. A., MacKerell, A. D., Jr., Coop, A., and Matsumoto, R. R. (2013) Synthesis, modeling, and pharmacological evaluation of UMB 425, a mixed mu agonist/delta antagonist opioid analgesic with reduced tolerance liabilities ACS Chem. Neurosci. 4, 1256-1266 10.1021/cn4000428
-
(2013)
ACS Chem. Neurosci.
, vol.4
, pp. 1256-1266
-
-
Healy, J.R.1
Bezawada, P.2
Shim, J.3
Jones, J.W.4
Kane, M.A.5
MacKerell, A.D.6
Coop, A.7
Matsumoto, R.R.8
-
23
-
-
84920200051
-
Novel GPCR paradigms at the μ-opioid receptor
-
Thompson, G. L., Kelly, E., Christopoulos, A., and Canals, M. (2015) Novel GPCR paradigms at the μ-opioid receptor Br. J. Pharmacol. 172, 287-296 10.1111/bph.12600
-
(2015)
Br. J. Pharmacol.
, vol.172
, pp. 287-296
-
-
Thompson, G.L.1
Kelly, E.2
Christopoulos, A.3
Canals, M.4
-
24
-
-
84861096654
-
Crystal structure of the micro-opioid receptor bound to a morphinan antagonist
-
Manglik, A., Kruse, A. C., Kobilka, T. S., Thian, F. S., Mathiesen, J. M., Sunahara, R. K., Pardo, L., Weis, W. I., Kobilka, B. K., and Granier, S. (2012) Crystal structure of the micro-opioid receptor bound to a morphinan antagonist Nature 485, 321-326 10.1038/nature10954
-
(2012)
Nature
, vol.485
, pp. 321-326
-
-
Manglik, A.1
Kruse, A.C.2
Kobilka, T.S.3
Thian, F.S.4
Mathiesen, J.M.5
Sunahara, R.K.6
Pardo, L.7
Weis, W.I.8
Kobilka, B.K.9
Granier, S.10
-
25
-
-
84939795137
-
Structural insights into mu-opioid receptor activation
-
Huang, W., Manglik, A., Venkatakrishnan, A. J., Laeremans, T., Feinberg, E. N., Sanborn, A. L., Kato, H. E., Livingston, K. E., Thorsen, T. S., Kling, R. C., Granier, S., Gmeiner, P., Husbands, S. M., Traynor, J. R., Weis, W. I., Steyaert, J., Dror, R. O., and Kobilka, B. K. (2015) Structural insights into mu-opioid receptor activation Nature 524, 315-321 10.1038/nature14886
-
(2015)
Nature
, vol.524
, pp. 315-321
-
-
Huang, W.1
Manglik, A.2
Venkatakrishnan, A.J.3
Laeremans, T.4
Feinberg, E.N.5
Sanborn, A.L.6
Kato, H.E.7
Livingston, K.E.8
Thorsen, T.S.9
Kling, R.C.10
Granier, S.11
Gmeiner, P.12
Husbands, S.M.13
Traynor, J.R.14
Weis, W.I.15
Steyaert, J.16
Dror, R.O.17
Kobilka, B.K.18
-
26
-
-
0041784950
-
All-atom empirical potential for molecular modeling and dynamics studies of proteins
-
Mackerell, A. D., Jr., Bashford, D., Bellott, M., Dunbrack, R. L., Evanseck, J. D., Field, M. J., Fischer, S., Gao, J., Guo, H., Ha, S., Joseph-McCarthy, D., Kuchnir, L., Kuczera, K., Lau, T. K., Mattos, C., Michnick, S., Ngo, T., Nguyen, D. T., Prodhom, B., Reiher, W. E., Roux, B., Schlenkrich, B., Smith, J., Stote, R., Straub, J., Watanabe, M., Wiorkiewicz-Kuczera, J., Yin, D., and Karplus, M. (1998) All-atom empirical potential for molecular modeling and dynamics studies of proteins J. Phys. Chem. B 102, 3586-3616 10.1021/jp973084f
-
(1998)
J. Phys. Chem. B
, vol.102
, pp. 3586-3616
-
-
MacKerell, A.D.1
Bashford, D.2
Bellott, M.3
Dunbrack, R.L.4
Evanseck, J.D.5
Field, M.J.6
Fischer, S.7
Gao, J.8
Guo, H.9
Ha, S.10
Joseph-McCarthy, D.11
Kuchnir, L.12
Kuczera, K.13
Lau, T.K.14
Mattos, C.15
Michnick, S.16
Ngo, T.17
Nguyen, D.T.18
Prodhom, B.19
Reiher, W.E.20
Roux, B.21
Schlenkrich, B.22
Smith, J.23
Stote, R.24
Straub, J.25
Watanabe, M.26
Wiorkiewicz-Kuczera, J.27
Yin, D.28
Karplus, M.29
more..
-
27
-
-
84865723813
-
Optimization of the additive CHARMM all-atom protein force field targeting improved sampling of the backbone phi, psi and side-chain chi1 and chi2 dihedral angles
-
Best, R. B., Zhu, X., Shim, J., Lopes, P. E. M., Mittal, J., Feig, M., and MacKerell, A. D., Jr. (2012) Optimization of the additive CHARMM all-atom protein force field targeting improved sampling of the backbone phi, psi and side-chain chi1 and chi2 dihedral angles J. Chem. Theory Comput. 8, 3257-3273 10.1021/ct300400x
-
(2012)
J. Chem. Theory Comput.
, vol.8
, pp. 3257-3273
-
-
Best, R.B.1
Zhu, X.2
Shim, J.3
Lopes, P.E.M.4
Mittal, J.5
Feig, M.6
MacKerell, Jr.A.D.7
-
28
-
-
77953377650
-
Update of the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six Lipid Types
-
Klauda, J. B., Venable, R. M., Freites, J. A., O'Connor, J. W., Tobias, D. J., Mondragon-Ramirez, C., Vorobyov, I., MacKerell, A. D., Jr., and Pastor, R. W. (2010) Update of the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six Lipid Types J. Phys. Chem. B 114, 7830-7843 10.1021/jp101759q
-
(2010)
J. Phys. Chem. B
, vol.114
, pp. 7830-7843
-
-
Klauda, J.B.1
Venable, R.M.2
Freites, J.A.3
O'Connor, J.W.4
Tobias, D.J.5
Mondragon-Ramirez, C.6
Vorobyov, I.7
MacKerell, Jr.A.D.8
Pastor, R.W.9
-
29
-
-
76249087938
-
CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields
-
Vanommeslaeghe, K., Hatcher, E., Acharya, C., Kundu, S., Zhong, S., Shim, J., Darian, E., Guvench, O., Lopes, P., Vorobyov, I., and Mackerell, A. D., Jr. (2010) CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields J. Comput. Chem. 31, 671-690 10.1002/jcc.21367
-
(2010)
J. Comput. Chem.
, vol.31
, pp. 671-690
-
-
Vanommeslaeghe, K.1
Hatcher, E.2
Acharya, C.3
Kundu, S.4
Zhong, S.5
Shim, J.6
Darian, E.7
Guvench, O.8
Lopes, P.9
Vorobyov, I.10
MacKerell, Jr.A.D.11
-
30
-
-
84946416234
-
GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
-
Abraham, M., Murtola, T., Schulz, R., Páll, S., Smith, J., Hess, B., and Lindahl, E. (2015) GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1-2, 19-25 10.1016/j.softx.2015.06.001
-
(2015)
SoftwareX
, vol.12
, pp. 19-25
-
-
Abraham, M.1
Murtola, T.2
Schulz, R.3
Páll, S.4
Smith, J.5
Hess, B.6
Lindahl, E.7
-
31
-
-
46249090563
-
Anton, A Special-Purpose Machine for Molecular Dynamics Simulation
-
Shaw, D., Deneroff, M., Dror, R., Kuskin, J., Larson, R., Salmon, J., Young, C., Batson, B., Bowers, K., Chao, J. C., Eastwood, M., Gagliardo, J., Grossman, J., Ho, C., Lerardi, J., Kolossváry, I., Klepeis, J., Layman, T., McLeavey, C., Moraes, M., Mueller, R., Priest, E., Shan, Y., Spengler, J., Theobald, M., Towles, B., and Wang, S. (2008) Anton, A Special-Purpose Machine for Molecular Dynamics Simulation Commun. ACM 51, 91-97 10.1145/1364782.1364802
-
(2008)
Commun. ACM
, vol.51
, pp. 91-97
-
-
Shaw, D.1
Deneroff, M.2
Dror, R.3
Kuskin, J.4
Larson, R.5
Salmon, J.6
Young, C.7
Batson, B.8
Bowers, K.9
Chao, J.C.10
Eastwood, M.11
Gagliardo, J.12
Grossman, J.13
Ho, C.14
Lerardi, J.15
Kolossváry, I.16
Klepeis, J.17
Layman, T.18
McLeavey, C.19
Moraes, M.20
Mueller, R.21
Priest, E.22
Shan, Y.23
Spengler, J.24
Theobald, M.25
Towles, B.26
Wang, S.27
more..
-
32
-
-
33846086933
-
Canonical sampling through velocity rescaling
-
Bussi, G., Donadio, D., and Parrinello, M. (2007) Canonical sampling through velocity rescaling J. Chem. Phys. 126, 014101 10.1063/1.2408420
-
(2007)
J. Chem. Phys.
, vol.126
, pp. 014101
-
-
Bussi, G.1
Donadio, D.2
Parrinello, M.3
-
33
-
-
0019707626
-
Polymorphic transitions in single crystals: A new molecular dynamics method
-
Parrinello, M. and Rahman, A. (1981) Polymorphic transitions in single crystals: A new molecular dynamics method J. Appl. Phys. 52, 7182 10.1063/1.328693
-
(1981)
J. Appl. Phys.
, vol.52
, pp. 7182
-
-
Parrinello, M.1
Rahman, A.2
-
34
-
-
0001538909
-
Canonical dynamics: Equilibrium phase-space distributions
-
Hoover, W. G. (1985) Canonical dynamics: Equilibrium phase-space distributions Phys. Rev. A: At. Mol. Opt. Phys. 31, 1695-1697 10.1103/PhysRevA.31.1695
-
(1985)
Phys. Rev. A: At. Mol. Opt. Phys.
, vol.31
, pp. 1695-1697
-
-
Hoover, W.G.1
-
35
-
-
36449000062
-
Nosé-Hoover chains: The canonical ensemble via continuous dynamics
-
Martyna, G., Klein, M., and Tuckerman, M. (1992) Nosé-Hoover chains: the canonical ensemble via continuous dynamics J. Chem. Phys. 97, 2635-2643 10.1063/1.463940
-
(1992)
J. Chem. Phys.
, vol.97
, pp. 2635-2643
-
-
Martyna, G.1
Klein, M.2
Tuckerman, M.3
-
36
-
-
22944460220
-
Gaussian split Ewald: A fast Ewald mesh method for molecular simulation
-
Shan, Y., Klepeis, J., Eastwood, M., Dror, R., and Shaw, D. (2005) Gaussian split Ewald: A fast Ewald mesh method for molecular simulation J. Chem. Phys. 122, 054101 10.1063/1.1839571
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 054101
-
-
Shan, Y.1
Klepeis, J.2
Eastwood, M.3
Dror, R.4
Shaw, D.5
-
37
-
-
22044455069
-
Density-based clustering in spatial databases: The algorithm GDBSCAN and its applications
-
Sander, J., Ester, M., Kriegel, H.-P., and Xu, X. (1998) Density-based clustering in spatial databases: the algorithm GDBSCAN and its applications Data Mining and Knowledge Discovery 2, 169-194 10.1023/A:1009745219419
-
(1998)
Data Mining and Knowledge Discovery
, vol.2
, pp. 169-194
-
-
Sander, J.1
Ester, M.2
Kriegel, H.-P.3
Xu, X.4
-
38
-
-
84946887423
-
PyEMMA 2: A software package for estimation, validation, and analysis of Markov models
-
Scherer, M. K., Trendelkamp-Schroer, B., Paul, F., Perez-Hernandez, G., Hoffmann, M., Plattner, N., Wehmeyer, C., Prinz, J. H., and Noé, F. (2015) PyEMMA 2: A software package for estimation, validation, and analysis of Markov models J. Chem. Theory Comput. 11, 5525-5542 10.1021/acs.jctc.5b00743
-
(2015)
J. Chem. Theory Comput.
, vol.11
, pp. 5525-5542
-
-
Scherer, M.K.1
Trendelkamp-Schroer, B.2
Paul, F.3
Perez-Hernandez, G.4
Hoffmann, M.5
Plattner, N.6
Wehmeyer, C.7
Prinz, J.H.8
Noé, F.9
-
39
-
-
84901660019
-
NbIT - A new information theory-based analysis of allosteric mechanisms reveals residues that underlie function in the leucine transporter LeuT
-
LeVine, M. V. and Weinstein, H. (2014) NbIT - a new information theory-based analysis of allosteric mechanisms reveals residues that underlie function in the leucine transporter LeuT PLoS Comput. Biol. 10, e1003603 10.1371/journal.pcbi.1003603
-
(2014)
PLoS Comput. Biol.
, vol.10
, pp. e1003603
-
-
LeVine, M.V.1
Weinstein, H.2
-
40
-
-
33749172039
-
Carma: A molecular dynamics analysis program
-
Glykos, N. M. (2006) Carma: a molecular dynamics analysis program J. Comput. Chem. 27, 1765-1768 10.1002/jcc.20482
-
(2006)
J. Comput. Chem.
, vol.27
, pp. 1765-1768
-
-
Glykos, N.M.1
-
41
-
-
0024666706
-
Entropy Expressions and Their Estimators for Multivariate Distributions
-
Gokhale, D. and Ahmed, N. (1989) Entropy Expressions and Their Estimators for Multivariate Distributions IEEE Trans. Inf. Theory 35, 688-692 10.1109/18.30996
-
(1989)
IEEE Trans. Inf. Theory
, vol.35
, pp. 688-692
-
-
Gokhale, D.1
Ahmed, N.2
-
42
-
-
84864221004
-
A new era of GPCR structural and chemical biology
-
Granier, S. and Kobilka, B. (2012) A new era of GPCR structural and chemical biology Nat. Chem. Biol. 8, 670-673 10.1038/nchembio.1025
-
(2012)
Nat. Chem. Biol.
, vol.8
, pp. 670-673
-
-
Granier, S.1
Kobilka, B.2
-
43
-
-
84916623121
-
Role of desolvation in thermodynamics and kinetics of ligand binding to a kinase
-
Mondal, J., Friesner, R. A., and Berne, B. J. (2014) Role of desolvation in thermodynamics and kinetics of ligand binding to a kinase J. Chem. Theory Comput. 10, 5696-5705 10.1021/ct500584n
-
(2014)
J. Chem. Theory Comput.
, vol.10
, pp. 5696-5705
-
-
Mondal, J.1
Friesner, R.A.2
Berne, B.J.3
-
44
-
-
84942937974
-
Role of water and steric constraints in the kinetics of cavity-ligand unbinding
-
Tiwary, P., Mondal, J., Morrone, J. A., and Berne, B. J. (2015) Role of water and steric constraints in the kinetics of cavity-ligand unbinding Proc. Natl. Acad. Sci. U. S. A. 112, 12015-12019 10.1073/pnas.1516652112
-
(2015)
Proc. Natl. Acad. Sci. U. S. A.
, vol.112
, pp. 12015-12019
-
-
Tiwary, P.1
Mondal, J.2
Morrone, J.A.3
Berne, B.J.4
-
45
-
-
77953502244
-
Dewetting transitions in protein cavities
-
Young, T., Hua, L., Huang, X., Abel, R., Friesner, R., and Berne, B. J. (2010) Dewetting transitions in protein cavities Proteins: Struct. Funct. Genet. 78, 1856-1869 10.1002/prot.22699
-
(2010)
Proteins: Struct. Funct. Genet.
, vol.78
, pp. 1856-1869
-
-
Young, T.1
Hua, L.2
Huang, X.3
Abel, R.4
Friesner, R.5
Berne, B.J.6
-
46
-
-
80052001378
-
Pathway and mechanism of drug binding to G-protein-coupled receptors
-
Dror, R. O., Pan, A. C., Arlow, D. H., Borhani, D. W., Maragakis, P., Shan, Y., Xu, H., and Shaw, D. E. (2011) Pathway and mechanism of drug binding to G-protein-coupled receptors Proc. Natl. Acad. Sci. U. S. A. 108, 13118-13123 10.1073/pnas.1104614108
-
(2011)
Proc. Natl. Acad. Sci. U. S. A.
, vol.108
, pp. 13118-13123
-
-
Dror, R.O.1
Pan, A.C.2
Arlow, D.H.3
Borhani, D.W.4
Maragakis, P.5
Shan, Y.6
Xu, H.7
Shaw, D.E.8
-
47
-
-
84872221774
-
Structure-function of the G-protein-coupled receptor superfamily
-
Katritch, V., Cherezov, V., and Stevens, R. C. (2013) Structure-function of the G-protein-coupled receptor superfamily Annu. Rev. Pharmacol. Toxicol. 53, 531 10.1146/annurev-pharmtox-032112-135923
-
(2013)
Annu. Rev. Pharmacol. Toxicol.
, vol.53
, pp. 531
-
-
Katritch, V.1
Cherezov, V.2
Stevens, R.C.3
-
48
-
-
84893954062
-
Molecular control of delta-opioid receptor signalling
-
Fenalti, G., Giguere, P. M., Katritch, V., Huang, X. P., Thompson, A. A., Cherezov, V., Roth, B. L., and Stevens, R. C. (2014) Molecular control of delta-opioid receptor signalling Nature 506, 191-196 10.1038/nature12944
-
(2014)
Nature
, vol.506
, pp. 191-196
-
-
Fenalti, G.1
Giguere, P.M.2
Katritch, V.3
Huang, X.P.4
Thompson, A.A.5
Cherezov, V.6
Roth, B.L.7
Stevens, R.C.8
-
49
-
-
84959421117
-
The role of kinetic context in apparent biased agonism at GPCRs
-
Klein Herenbrink, C., Sykes, D. A., Donthamsetti, P., Canals, M., Coudrat, T., Shonberg, J., Scammells, P. J., Capuano, B., Sexton, P. M., Charlton, S. J., Javitch, J. A., Christopoulos, A., and Lane, J. R. (2016) The role of kinetic context in apparent biased agonism at GPCRs Nat. Commun. 7, 10842 10.1038/ncomms10842
-
(2016)
Nat. Commun.
, vol.7
, pp. 10842
-
-
Klein Herenbrink, C.1
Sykes, D.A.2
Donthamsetti, P.3
Canals, M.4
Coudrat, T.5
Shonberg, J.6
Scammells, P.J.7
Capuano, B.8
Sexton, P.M.9
Charlton, S.J.10
Javitch, J.A.11
Christopoulos, A.12
Lane, J.R.13
|