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2017

100. Marino, K.A. & Filizola, M. “Investigating Small-Molecule Ligand Binding to G Protein-Coupled Receptors with Biased or Unbiased Molecular Dynamics Simulations” in the lab protocol series “Methods in Molecular Biology”, Publisher: Springer; Editor: Heifetz (2017) in press.

99. Marino, K.A., Shang, Y., and Filizola, M. “Insights into the Function of Opioid Receptors from Molecular Dynamics Simulations of Available Crystal Structures” British Journal of Pharmacology (2017) Mar 7, doi: 10.1111/bph.13774. [PMID:28266020].

98. Zafar, H., Shang, Y., Li, J., David, G.A. III, Fernandez, J.P., Molina, H., Filizola, M., Coller, B.S. “αIIbβ3-Binding to a Fibrinogen Fragment Lacking the g-chain Dodecapeptide is Activation Dependent and EDTA-Inducible (2017) Blood Advances 1:417-428.

 

2016

97. Crowley, R.S., Riley, A.P., Sherwood, A.M., Groer, C.E., Shivaperumal, N., Biscaia, M., Paton, K., Schneider, S., Provasi, D., Kivell, B.M., Filizola, M., and Prisinzano, T.E. “Synthetic Studies of Neoclerodane Diterpenes from Salvia divinorum: Identification of a Potent and Centrally Acting μ Opioid Analgesic with Reduced Abuse Liability” Journal of Medicinal Chemistry, 59(24):11027-11038 [PMID:27958743]

96. Marino, K., Prada-Gracia, D., Provasi, D., Filizola, M. “Impact of Lipid Composition and Receptor Conformation on the Spatio-Temporal Organization of mu-Opioid Receptors in a Multi-component Plasma Membrane Model” (2016) PLOS Computational Biology 12(12):e1005240 [PMID: 27959924].

95. Schneider, S., Provasi, D., Filizola, M. “How Oliceridine (TRV-130) Binds and Stabilizes a μ-Opioid Receptor Conformational State that Selectively Triggers G Protein-Signaling Pathways.” (2016) Biochemistry 55(46):6456-6466 [PMID: 27778501]

94. Wardman, J.H., Gomes, I., Bobeck, E.N., Stockert, J., Kapoor, A., Bisignano, P., Gupta, A., Mezei, M., Kumar, S., Filizola, M., Devi, L.A. “Identification of a small molecule ligand that activates the neuropeptide receptor GPR171 and increases food intake” (2016) Science Signaling 9(430):ra55. [PMID: 27245612]

93. Kruegel, A.C., Gassaway, M.M., Kapoor, A., Varadi, A., Majumdar, S., Filizola, M., Javitch, J.A., Sames, D. “Synthetic and Receptor Signaling Explorations of the Mitragyna Alkaloids: Mitragynine as an Atypical Molecular Framework for Opioid Receptor Modulators” (2016) Journal of the American Chemical Society 138(21):6754-64 [PMID:27192616]

92. Shang, Y., Yeatman, H.R., Provasi, D., Alt, A., Christopoulos, A.,  Canals, M., and Filizola, M. “Proposed Mode of Binding and Action of Positive Allosteric Modulators at Opioid Receptors” (2016) ACS Chemical Biology11(5):1220-9 [PMID:26841170]

 

2015

91. Bisignano, P., Burford, N.T., Shang, Y., Marlow, B., Livingston, K.E., Fenton, A.M., Rockwell,K., Budenholzer, L., Traynor, J., Gerritz, S.W., Alt, A., and Filizola, M. “Ligand-Based Discovery of a New Scaffold for Allosteric Modulation of the mu-Opioid Receptor” (2015) Journal of Chemical Information & Modeling 55(9):1836-43 [PMID:26347990]

90. Schneider, S., Provasi, D. & Filizola, M. “The Dynamic Process of Drug-GPCR Binding at Either Orthosteric or Allosteric Sites Evaluated by Metadynamics” (2015) Methods in Molecular Biology, 1335:277-294 [PMID:26260607]

89. Shang, Y. and Filizola, M. “Opioid receptors: Structural and mechanistic insights into pharmacology and signaling” (2015) European Journal of Pharmacology, http://dx.doi.org/10.1016/j.ejphar.2015.05.012; [PMID: 25981301]

88. Burford, N., Livingston, K., Canals, M., Ryan, M., Budenholzer, L., Han, Y., Shang, Y., Herbst, J., O’Connell, J., Banks, M., Zhang, L., Filizola, M., Bassoni, D., Wehrman, T., Christopoulos, A., Traynor, J., Gerritz, S., Alt, A. “Discovery, Synthesis and Molecular Pharmacology of Selective Positive Allosteric Modulators of the δ-Opioid Receptor” (2015) Journal of Medicinal Chemistry Apr 22. [Epub ahead of print]; [PMID: 25901762]

87. Buitrago, L., Rendon, A., Liang, Y., Turro, E., Simeoni, I., Negri, A., ThromboGenomics Consortium, Filizola, M., Ouwehand, W.H., Coller, B.S. “αIIbβ3 Variants Defined by Next Generation Sequencing: Predicting Variants Likely to Cause Glanzmann Thrombasthenia” (2015) Proceedings of the National Academy of Science USA, 112(15):E1898-907. [PMID:25827233]
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86. G Protein-Coupled Receptors in Drug Discovery, Methods in Molecular Biology lab protocol series, Publisher: Springer; Editor: Marta Filizola; Sept. 14, 2015.

85. Provasi, D., Boz, M.B., Johnston, J.M., Filizola, M. “Preferred Supramolecular Organization and Dimer Interfaces of Opioid Receptors from Simulated Self-Association” PLOS Computational Biology (2015) Mar 30;11(3):e1004148; [PMID: 25822938]

2014

84. Li, J., Vootukuri, S., Shang, Y., Negri, A., Jiang, J.-K., Nedelman, M., Diacovo, T.G., Filizoljournalcovera, M., Thomas, C.J., Coller, B.S. “RUC-4: A Novel αIIbβ3 Antagonist for Pre-hospital Therapy of Myocardial Infarction” Arteriosclerosis, Thrombosis, and Vascular Biology (2014) Aug 21. pii: ATVBAHA.114.303724. [Epub ahead of print]; [PMID: 25147334]

83. Shang, Y., LeRouzic, V., Schneider, S., Bisignano, P., Pasternak, G.W., and Filizola, M. “Mechanistic Insights into the Allosteric Modulation of Opioid Receptors by Sodium Ions” Biochemistry (2014) Aug 12;53(31):5140-9. doi: 10.1021/bi5006915. Epub 2014 Jul 29.; [PMID:25073009]

82. Provasi, D., Negri, A., Coller, B.S., Filizola, M. “Talin-driven inside-out activation mechanism of platelet αIIbβ3 integrin probed by multi-microsecond, all-atom molecular dynamics simulations” PROTEINS: Structure, Function, and Bioinformatics (2014) DOI: 10.1002/prot.24540. [PMID:24677266]

81. Johnston, J.M. & Filizola, M. “Differential stability of the crystallographic interfaces of mu- and kappa-opioid receptors” PLOS One (2014) DOI: 10.1371/journal.pone.0090694. [PMID: 24651466; PMCID: PMC3944890]

80. Jiang, J.-K. McCoy, J.G., Shen, M., LeClair, C., Huang, W., Negri, A., Li, J., Blue, R., Harrington, A., Naini,  S., David, G. III, Choi, W.-S., Volpi, E., Fernandez, J.,  Babayeva, M., Nedelman, M.A., Filizola, M., Coller, B.S., Thomas, C.G. “A novel class of ion displacement ligands as antagonists of the αIIbβ3 receptor that limit conformational reorganization of the receptor” Bioorganic & Medicinal Chemistry Letters (2014) 24(4):1148-53 [PMID: 24461295]

79. Ferré, S., Casadó, V., Devi, L.A., Filizola, M., Jokers, R., Lohse, M.J., Milligan, G., Pin, J.P., Guitart, X. “G Protein-Coupled Receptor Oligomerization Revisited: Functional And Pharmacological Perspectives” Pharmacological Reviews (2014) 66(2):413-34 [PMID: 24515647; PMCID: PMC3973609].

78. Johnston, J.M. and Filizola, M. “Beyond Standard Molecular Dynamics: Investigating the Molecular Mechanisms of G Protein-Coupled Receptors with Enhanced Molecular Dynamics Methods” Advances in Experimental Medicine and Biology (2014) 796:95-125 [PMID: 24158803; PMCID: PMC4074508].

77. Scarabelli, G., Provasi, D., Negri, A., and Filizola, M. “Bioactive Conformations of Two Seminal Delta Opioid Receptor Penta-peptides Inferred from Free-Energy Profiles” Biopolymers (2014) 101(1):21-27  [PMID: 23564013; PMCID: PMC3812360]

2013

76. Mondal, S., Johnston, J., Wang, H., Khelashvili, G., Filizola, M., Weinstein, H. “Membrane Driven Spatial Organization of GPCRs” Nature Scientific Reports (2013) 3 (2909): 1-9 [PMID: 24105260; PMCID: PMC3793225].

75. Gomes, I., Fujita, W., Gupta, A., Saldanha, A.S., Negri, A., Pinello, C.E., Roberts, E., Filizola, M., Hodder, P., Devi, L.A. “Identification of a μOR-δOR heteromer-biased agonist with antinociceptive activity” Proceedings of the National Academy of Science USA (2013) Jul 16;110(29):12072-7. [PMID: 23818586; PMCID: PMC3718106]Picture1

74. G Protein-Coupled Receptors – Modeling and Simulation; Advances in Experimental Medicine and Biology series;  Publisher: Springer; 2013; Editor: Marta Filizola.

73. Negri, A., Rives, M.L., Caspers, M., Prisinzano, T.E., Javitch, J.A., Filizola, M. “Discovery of a Novel Selective Kappa-Opioid Receptor Agonist Using Crystal Structure-Based Virtual Screening” Journal of Chemical Information and Modeling (2013) 53: 521-526 [PMID: 23461591; PMCID: PMC3702663]

72. Coudray, N., Valvo, S., Hu, M., Lasala, R., Kim, C., Vink, M., Zhou, M., Provasi, D., Filizola, M., Tao, J., Fang, J., Penczek, P.A., Ubarretxena-Belandia, I., Stokes, D.L. “Inward-Facing Conformation of the Zinc Transporter YiiP revealed by Cryo-electron Microscopy” Proceedings of the National Academy of Science USA (2013) 110(6):2140-2145 [PMID: 23341604; PMCID: PMC3568326]

71. Filizola, M. & Devi, L.A. “Grand Opening of Structure-Guided Design for Novel Opiates” Trends in Pharmacological Sciences (2013) 34(1):6-12 [PMID:23127545; PMCID: PMC3534797]

2012

70. Negri, A., Li, J., Naini, S., Coller, B.S., Filizola, M. “Structure-Based Virtual Screening of Small-Molecule Antagonists of Platelet Integrin αIIbβ3 that Do Not Prime the Receptor to Bind Ligand” Journal of Computer-Aided Molecular Design (2012) 26 (9): 1005-1015 [PMID:22893377; PMCID: PMC3496400]

69. Johnston, J.M., Wang, H., Provasi, D., Filizola, M. “Assessing the Relative Stability of Dimer Interfaces in G Protein-Coupled Receptors.” PLOS Computational Biology (2012) 8(8):e1002649. [PMID:22916005; PMCID: PMC3420924]

68. Filizola, M. & Devi, L.A. “How opioid drugs bind to receptors” Nature (2012) 485: 314-317 [PMID: 22596150; PMCID: PMC3589518]

67. Zhu, J., Choi, W.-S., McCoy, J. G., Negri, A., Zhu, J., Naini, S., Li, J., Shen, M., Huang, W., Bougie, D., Rasmussen, M., Aster, R., Thomas, C. J.,  Filizola, M.,  Springer, T. A., Coller, B. S. “Structure-Guided Design of a High-Affinity Platelet Integrin αIIbβ3 Receptor Antagonist That Disrupts Mg2+ Binding to the MIDAS.” Science Translational Medicine (2012) 4: 125ra32 (Journal Cover Illustration). [PMID:22422993; PMCID: PMC3589518]

66. Provasi, D. and Filizola, M. “G Protein Coupled Receptors” In: Comprehensive Biophysics, Edward H. Egelman, editor, Vol. 9, Simulation and Modeling, Harel Weinstein. Oxford: Academic Press (2012) pp. 123-148.

2011

65. Fribourg, M., Moreno, J.L., Holloway, T., Provasi, D., Baki, L., Mahajan, R., Park, G., Adney, S.K., Hatcher, C., Eltit, J.M., Ruta, J.D., Albizu, L., Li, Z., Umali, A., Shim, J., Fabiato, A., MacKerell, A.D. Jr., Brezina, V., Sealfon, S.C., Filizola, M., Gonzalez-Maeso, J., Logothetis, D.E. “Decoding the Signaling of a GPCR Heteromeric Complex Reveals a Unifying Mechanism of Action of Antipsychotic Drugs” Cell (2011) 147 (5):1011-1023 [PMID: 22118459; PMCID: PMC3255795]

64. Provasi, D., Camacho-Artacho, M., Negri, A., Mobarec, J.C., Filizola, M. “Ligand-Induced Modulation of the Free-Energy Landscape of G Protein-Coupled Receptors Explored by Adaptive Biasing Techniques.” PLOS Computational Biology (2011) 7(10):e1002193. [PMID: 22022248; PMCID: PMC3192824]

63. Johnston, J.M. and Filizola, M. “Showcasing Modern Molecular Dynamics Simulations of Membrane Proteins Through G Protein-Coupled Receptors” Current Opinion in Structural Biology (2011) 21(4):552-558 [PMID:21764295; PMCID: PMC3164745].

62.    Wang, H., Barreyro, L., Provasi, D., Djemil, I., Torres-Arancivia, C., Filizola, M., Ubarretxena-Belandia, I. “Molecular determinants and thermodynamics of the amyloid precursor protein transmembrane domain implicated in Alzheimer’s disease” Journal of Molecular Biology (2011); 408(5):879-895 [PMID:21440556; PMCID: PMC3082318]

61. Golebiewska, U., Johnston, J.M., Devi, L., Filizola, M., and Scarlata, S. “Differential Response to Morphine of the Oligomeric State of m-Opioid in the Presence of d-Opioid Receptors” Biochemistry (2011); 50(14):2829-37; [PMID: 21361347; PMCID: PMC3071705]

60. Johnston, J.M., Aburi, M., Provasi, D., Bortolato, A., Urizar, E., Lambert, N.A., Javitch, J.A., Filizola, M. “Making Structural Sense of Dimerization Interfaces of Delta Opioid Receptor Homodimers” Biochemistry (2011) 50(10):1682-90; [PMID: 21261298; PMCID: PMC3050604]

59. Johnston, J.M and Filizola M. “Investigating Mechanisms of Ligand Recognition, Activation, and Oligomerization in GPCRs Using Enhanced Molecular Dynamics Methods” In: G protein-coupled receptors: From structure to function, Chapter 21, Eds: Jesús Giraldo and Jean-Philippe Pin, The Royal Society of Chemistry (2011) 401-424.

2010

58. Zhu, J., Zhu, J., Negri, A., Provasi, D., Filizola, M., Coller, B.S., Springer, T.A. “The closed headpiece of integrin aIIbb3 and its complex with an aIIbb3-specific antagonist that does not induce opening” Blood (2010) 116 (23): 5050-5059 [PMID: 20679525].

57. Provasi, D., Johnston, J.M., Filizola, M. “Lessons from Free-Energy Simulations of delta-Opioid Receptor Homodimers Involving the Fourth Transmembrane Helix.” Biochemistry (2010) 49 (31): 6771–6776 [PMID: 20617813]

56. Khelashvili, G., Dorff, K., Shan, J., Camacho-Artacho, M., Skrabanek, L., Vroling, B., Bouvier, M., Devi, L., George, S.R., Javitch, J.A., Lohse, M.J., Milligan, G., Neubig, R., Palczewski, K., Parmentier, M., Pin, J.-P., Vriend, G.,  Campagne, F., Filizola, M. “GPCR-OKB: A database for G protein-coupled receptor oligomers.” Bioinformatics (2010) 26(14):1804-5 [PMID: 20501551]

55. Blue R, Li J, Steinberger J, Murcia M, Filizola M, Coller BS. “Effects of limiting extension at the aIIb genu on ligand binding to aIIbb3. Journal of Biological Chemistry (2010) 285(23):17604-13. [PMID: 20363746]

54. Provasi, D. & Filizola, M. “Putative Active States of a Prototypic G-Protein Coupled Receptor from Biased Molecular Dynamics.” Biophysical Journal (2010) 19(10):2347-2355. [PMID: 20483344]

53. Filizola, M. “Increasingly accurate dynamic molecular models of G-protein coupled receptor oligomers: Panacea or Pandora’s box for novel drug discovery?” Life Sciences (2010) 86:590-597. [PMID: 19465029]; [PMCID: PMC2848910]

2009

52. Provasi, D., Bortolato A., Filizola, M. “Exploring Molecular Mechanisms of Ligand Recognition by Opioid Receptors with Metadynamics.” Biochemistry (2009), 48(42):10020-10029. [PMID: 19785461]; [PMCID: PMC2764813]

51. Mobarec, J.C., Sanchez, R., Filizola, M. “Modern Homology Modeling of G-Protein Coupled Receptors: Which Structural Template to Use?” Journal of Medicinal Chemistry (2009), 52 (16), 5207-5216. [PMID: 19627087]; [PMCID: PMC2891345]

50. Bortolato, A., Mobarec, J.C., Provasi, D., Filizola, M. “Progress in Elucidating the Structural and Dynamic Character of G-Protein Coupled Receptor Oligomers for Use in Drug Discovery” Current Pharmaceutical Design (2009), 15(35):4017-4025. [PMID: 20028319]

49. Blue, R., Kowalska, M.A., Hirsch, J., Murcia, M., Janczak, C., Harrington, A., Jirouskova, M., Li, J., Fuentes, R., Thornton, M.A., Filizola, M., Poncz, M., and Coller, B.S.”Structural and therapeutic insights from the species specificity and in vivo antithrombotic activity of a novel aIIb-specific aIIb3 antagonist” Blood (2009) 114(1):195-201. [PMID: 19414864]

48. Provasi, D., Murcia, M., Coller, B.S., and Filizola, M. “Targeted Molecular Dynamics Reveals Overall Common Conformational Changes Upon Hybrid Domain Swing-Out in beta3 Integrins.” PROTEINS: Structure, Function, and Bioinformatics (2009) 77(2):447-489. [PMID: 19455709]

2008

47. Guo,W., Urizar, E., Kralikova,M., Mobarec,J.C., Shi, L., Filizola, M., Javitch, J.A. “Dopamine D2 Receptors Form Higher Order Oligomers at Physiological Expression Levels” The EMBO Journal, (2008), 27(17):2293-304. [PMID: 18668123]

46. Mobarec, J.C. & Filizola, M. “Advances in the Development and Application of Computational Methodologies for Structural Modeling of G-Protein Coupled Receptors” Expert Opinion on Drug Discovery (2008) 3:343-355. [PMID: 19672320]; [PMCID: PMC2764813]

45. González-Maeso, J., Ang, R., Yuen, T, Chan, P., Weisstaub, N.V., López-Giménez, J., Zhou, M., Okawa, Y., Callado, L.F., Milligan, G., Gingrich, J.A., Filizola, M., Meana, J.J., Sealfon, S.C. “Identification of a Novel Serotonin/Glutamate Receptor Complex Implicated in Psychosis” Nature (2008) 452:93-7. [PMID: 18297054]

44. Taylor, M. Fung, H.K., Rajgaria, R., Filizola, M., Weinstein, H., Floudas, C.A. “Mutations Affecting the Oligomerization Interface of G-Protein Coupled Receptors Revealed by a Novel De-novo Protein Design Framework.” Biophysical Journal (2008) 94:2470-81. [PMID: 18178645]; [PMCID: PMC2267121]

43. Murcia, M., Jirouskova, M., Li, J.H., Coller, B.S., Filizola, M. “Functional and computational studies of the LIgand-associated Metal Binding Site (LIMBS) of beta3 integrins” PROTEINS: Structure, Function, and Bioinformatics (2008) 71:1779-1791. [PMID: 18175315]

42. Niv, M.Y., Filizola, M. “Influence of Oligomerization on the Dynamics of G-Protein Coupled Receptors as Assessed by Normal Mode Analysis.PROTEINS: Structure, Function, and Bioinformatics (2008) 71:575-586. [PMID: 17963239]; [PMCID: PMC3489929]

2007

41. Skrabanek, L., Murcia, M., Bouvier, M., Devi, L., George, S.R., Lohse, M.J., Milligan, G., Neubig, R., Palczewski, K., Parmentier, M., Pin, J.P., Vriend, G., Javitch, J.A., Campagne, F., Filizola, M. “Requirements and ontology for a G protein-coupled receptor oligomerization knowledge base.” BMC Bioinformatics (2007) 8:177. [PMID: 17537266]

40. Pin, J.-P., Neubig, R., Bouvier, M., Devi, L., Filizola, M., Javitch, J.A., Lohse, M.J., Milligan, G., Palczewski, K., Parmentier, M., Spedding, M. “International Union of Basic and Clinical Pharmacology. LXVII. Recommendations for the Recognition and Nomenclature of G Protein-Coupled Receptor Heteromultimers.” Pharmacological Reviews (2007) 59:5-13. [PMID: 17329545]

2006

39. Filizola, M., Wang, S.X., Weinstein, H. “Dynamic Models of G-Protein Coupled Receptors Dimers: Indications of Asymmetry in the Rhodopsin Dimer from Molecular Dynamics Simulations in a POPC Bilayer.” Journal of Computer-Aided Molecular Design (2006) 20(7-8):405-16. [PMID: 17089205]

38. Niv, M.Y., Skrabanek, L., Filizola, M., Weinstein, H. “Modeling activated states of GPCRs: the rhodopsin template” Journal of Computer-Aided Molecular Design (2006) 20(7-8):437-48. [PMID: 17103019];[PMCID: PMC4030242]

37. Mezei, M. & Filizola, M. “TRAJELIX: A computational tool for the geometric characterization of protein helices during molecular dynamics simulations.” Journal of Computer-Aided Molecular Design (2006) 20: 97-107. [PMID: 16783601]

2005

36. Guo, W., Shi, L., Filizola, M., Weinstein, H., Javitch, J.A. “Crosstalk in G protein-coupled receptors: changes at the transmembrane homodimer interface determine activation” Proceedings of the National Academy of Science (2005) 102(48):17495-17500. [PMID: 16301531]

35. Filizola, M., Weinstein, H. “The structure and dynamics of GPCR oligomers: A new focus in models of cell signaling mechanisms and drug design.” Current Opinion in Drug Discovery & Development (2005) 8(5):577-84. [PMID: 16159019]

34. Filizola M. & Weinstein, H. “The study of G-protein coupled receptor oligomerization with computational modeling and bioinformatics.” FEBS Journal (2005) 272, 2926-2938. [PMID: 15955053]

33. Filizola, M., Guo, W., Javitch, J.A., Weinstein, H. “Oligomerization domains of G-protein Coupled Receptors: Insights into the structural basis of GPCR association”. In: Contemporary Clinical Neuroscience: The G Protein-Coupled Receptor Handbook, Ed: L.A. Devi, Humana Press Inc., Totowa, NJ, (2005) Chapter 11, pp. 243-265.[pdf]

2004

32. Filizola, M., Hassan, S.A., Artoni, A., Coller, B.S., Weinstein, H. “Mechanistic insights from a refined three-dimensional model of integrin alphaIIbbeta3” Journal of Biological Chemistry (2004) 279(23), 24624-24630. [PMID: 15056669]

2003

31. Filizola, M., Visiers, I., Skrabanek, L., Campagne, F. and Weinstein H. “Functional mechanisms of GPCRs in a structural context.” In Molecular Neuropharmacology: Strategies and Methods, Eds., A. Schousboe and H. Bräuner-Osborne, Humana Press Inc., Totowa, NJ, (2003) Chapter 13, pp.235-266.[pdf]

2002

30. Filizola, M., Olmea, O., Weinstein, H. “Prediction of heterodimerization interfaces of G-protein coupled receptors with a new subtractive correlated mutation method” Protein Engineering (2002) 15, 881-885. [PMID: 12538907]

29. Filizola, M. and Weinstein, H. “Structural models for dimerization of G-protein coupled receptors: The opioid receptor homodimers” Biopolymers (Peptide Science) (2002) 66, 317-325.  [PMID: 12539260]

28. Filizola, M. & Harris, D.H. “Molecular determinants of recognition and activation at GABAA/benzodiazepine receptors” International Journal of Quantum Chemistry (2002) 88, 56-64.[pdf]

27. Filizola, M. & Perez, J.J. “Assessment of the bioactive conformation of the vasoactive intestinal peptide (VIP) by computational methods” International Journal of Quantum Chemistry (2002) 88, 201-210.[pdf]

2001

26. Filizola, M., Tasso, S.M., Loew, G.H., Villar, H.O., “Global physicochemical properties as activity discriminants for the mGluR1 subtype of metabotropic glutamate receptors” Journal of Computational Chemistry (2001) 22 (16), 2018-2027.[pdf]

25. Filizola, M., Villar, H.O., Loew, G.H. “Differentiation of delta, mu, and kappa opioid receptor agonists based on pharmacophore development and computed physicochemical properties” Journal of Computer Aided Molecular Design (2001) 15(4), 297-307. [PMID: 11349813]

24. Filizola, M., Villar, H.O., Loew, G.H. “Molecular determinants of non-specific recognition of delta, mu, and kappa opioid receptors” Bioorganic Medicinal Chemistry (2001) 9(1), 69-76. [PMID: 11197347]

2000

23. Filizola, M., Harris, D.H., Loew, G.H. “Development of a 3D pharmacophore for non-specific ligand recognition of alpha1, alpha2, alpha3, alpha5, and alpha6 containing GABAA/benzodiazepine receptors” Bioorganic Medicinal Chemistry (2000) 8 (7), 1799-1807. [PMID: 10976528]

22. Filizola, M. & Loew, G.H. “Probing the role of protein environment in Compound I formation of Chloroperoxidase (CPO)” Journal of American Chemical Society (2000) 122, 3599-3605.[pdf]

21. Corcho, F., Filizola, M., Perez, J.J. “Evaluation of the iterative simulated annealing technique in conformational search of peptides” Chemical Physics Letters (2000) 319, 65-70.[pdf]

20. Filizola, M., Harris, D.L., Loew, G.H. “Benzodiazepine-induced hyperphagia: Development and assessment of a 3D pharmacophore by computational methods” Journal of Biomolecular Structure & Dynamics (2000) 17 (5): 769-778. (Journal Cover Illustration). [PMID: 10798522]

19. Filizola, M. & Loew, G.H. “Role of protein environment in horseradish peroxidase Compound I formation: Molecular dynamics simulations of horseradish peroxidase-HOOH complex” Journal of American Chemical Society (2000) 122 (1): 18-25.[pdf]

18. Perez, J.J., Filizola, M., Corcho, F., “Docking of peptide T onto the D1 domain of CD4 receptor” Journal of Biomolecular Structure & Dynamics (2000) 17 (4): 1-9. [PMID: 10698109]

1999

17. Filizola, M., Laakkonen, L., Loew, G.H. “3D modeling, ligand binding and activation studies of the cloned mouse delta, mu, and kappa opioid receptors” Protein Engineering (1999) 12 (11): 927-942. [PMID: 10585498]

16. Filizola, M., Cartení-Farina, M., Perez, J.J. “Molecular modeling study of the differential ligand-receptor interaction at the delta, mu, and kappa opioid receptors” Journal of Computer Aided Molecular Design (1999) 13:397-407. [PMID: 10425604]

15. Corcho, F.J., Filizola, M., Perez, J.J. “Assessment of the bioactive conformation of the farnesyltransferase protein binding recognition motif by computational methods” Journal of Biomolecular Structure & Dynamics (1999) 16: 1043-1052. [PMID: 10333174]

14. Filizola, M., Cartení-Farina, M., Perez, J.J. “Modeling of the 3D structure of rhodopsin using a de novo approach to build G-protein coupled receptors” Journal of Physical Chemistry (1999) 103: 2520-2527.[pdf]

1998

13. Filizola, M., Llorens, O., Cartenì-Farina, M., Perez, J.J. “New insights into the conformational requirements of B2 bradykinin antagonism” Bioorganic Medicinal Chemistry (1998) 6: 1491-1500. [PMID: 9801820]

12. Filizola, M., Perez, J.J., Cartení-Farina, M. “Bundle: A program for building the transmembrane domains of G-protein coupled receptors” Journal of Computer Aided Molecular Design (1998) 12:111-118. [PMID: 9690171]

11. Perez, J.J., Filizola, M., Cartení-Farina, M. “A general procedure for building the transmembrane domains of G-protein coupled receptors” Journal of Mathematical Chemistry (1998) 23: 229-238.

10. Filizola, M., Centeno, N.B., Cartení-Farina, M. Perez, J.J., “Conformational analysis of the highly potent Bradykinin antagonist Hoe-140 by means of two different computational methods” Journal of Biomolecular Structure & Dynamics (1998), 15 (4): 639-652. [PMID: 9514242]

9. Llorens, O., Filizola, M., Spisani, S., Marastoni, M., Herranz, C., Perez, J.J “Amygdalin binds to the CD4 receptor as suggested from molecular modeling studies” Bioorganic Medicinal Chemistry Letters (1998), 8: 781-786. [PMID: 9871541]

8. Filizola, M., Rosell, G., Guerrero, A., Perez, J.J., “Conformational requirements for inhibition of the pheromone catabolism in Spodoptera littoralis” QSAR (1998) 17: 205-210.[pdf]

7. Llorens, O., Centeno, N.B., Filizola, M., Spisani, S., Marastoni, M., Calafell, M., Herranz, C., Perez, J.J. “A proposed bioactive form of peptide T and the design of peptidomimetics” Letters in Peptide Science (1998), 5:179–182.[pdf]

1997

6. Filizola, M., Perez, J.J., Palomer, A., Mauleón, D., “Comparative molecular modeling study of the three dimensional structures of prostaglandin endoperoxide H2 synthase 1 and 2 (COX-1 and COX-2)” Journal of Molecular Graphics (1997), 15: 290-300. [PMID: 9640560]

5. Filizola, M., Cartení-Farina, M., Perez, J.J. “Conformational study of vasoactive intestinal peptide (VIP) by computational methods”, Journal of Peptide Research (1997), 50: 55-64. [PMID: 9273888]

4. Filizola, M., Centeno, N., Perez, J. J. “Computational study of the conformational domains of peptideT” Journal of Peptide Science, (1997), 3: 85-92. [PMID: 9230473]

1995

3. Saviano, M., Rossi, F., Filizola, M., Di Blasio, B., Pedone, C.”[Aib5,6-D-Ala8]cyclolinopeptide A grown from a benzene/acetonitrile mixture” Acta Crystallographica Sect.C (1995) C51, Part4: 663-666. [PMID: 7619339]

2. Saviano, M., Rossi, F., Filizola, M., Isernia, C., Di Blasio, B., Benedetti, E., Pedone, C., Siemion, Z., Pedyczak, A. “Bioactive peptides: conformational studies of [Tyr4]cyclolinopeptide A” Biopolymers (1995), 36: 453-460. [PMID: 7578940]

1. Zanotti, G., Rossi, F., Saviano, M., Tancredi, T., Saviano, G., Maione, A., Filizola, M., Di Blasio, B., Pedone, C. “A potent cyclolinopeptide A analogue: solid state and solution conformation of cyclo[Pro-Phe-Phe-Ala-Glu(otBu)]2” Journal of American Chemical Society (1995), 117: 8651-8658.[pdf]

 

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