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Multimeric Epitope-Scaffold HIV Vaccines Target V1V2 and Differentially Tune Polyfunctional Antibody Responses.

Hessell AJ, Powell R, Jiang X, Luo C, Weiss S, Dussupt V, Itri V, Fox A, Shapiro MB, Pandey S, Cheever T, Fuller DH, Park B, Krebs SJ, Totrov M, Haigwood NL, Kong XP, Zolla-Pazner S.

Cell Rep. 2019 Jul 23;28(4):877-895.e6. doi: 10.1016/j.celrep.2019.06.074.


Mosquito Acetylcholinesterase as a Target for Novel Phenyl-Substituted Carbamates.

Mutunga JM, Ma M, Chen QH, Hartsel JA, Wong DM, Ding S, Totrov M, Carlier PR, Bloomquist JR.

Int J Environ Res Public Health. 2019 Apr 28;16(9). pii: E1500. doi: 10.3390/ijerph16091500.


Anti-V2 antibody deficiency in individuals infected with HIV-1 in Cameroon.

Liu L, Li L, Nanfack A, Mayr LM, Soni S, Kohutnicki A, Agyingi L, Wang XH, Tuen M, Shao Y, Totrov M, Zolla-Pazner S, Kong XP, Duerr R, Gorny MK.

Virology. 2019 Mar;529:57-64. doi: 10.1016/j.virol.2019.01.011. Epub 2019 Jan 14.


Select β- and γ-branched 1-alkylpyrazol-4-yl methylcarbamates exhibit high selectivity for inhibition of Anopheles gambiae versus human acetylcholinesterase.

Carlier PR, Chen QH, Verma A, Wong DM, Mutunga JM, Müller J, Islam R, Shimozono AM, Tong F, Li J, Totrov M, Bloomquist JR.

Pestic Biochem Physiol. 2018 Oct;151:32-39. doi: 10.1016/j.pestbp.2018.02.003. Epub 2018 Feb 13.


Hybrid receptor structure/ligand-based docking and activity prediction in ICM: development and evaluation in D3R Grand Challenge 3.

Lam PC, Abagyan R, Totrov M.

J Comput Aided Mol Des. 2019 Jan;33(1):35-46. doi: 10.1007/s10822-018-0139-5. Epub 2018 Aug 9.


Protein-RNA Docking Using ICM.

Arnautova YA, Abagyan R, Totrov M.

J Chem Theory Comput. 2018 Sep 11;14(9):4971-4984. doi: 10.1021/acs.jctc.8b00293. Epub 2018 Aug 9.


Functional Antibody Response Against V1V2 and V3 of HIV gp120 in the VAX003 and VAX004 Vaccine Trials.

Balasubramanian P, Williams C, Shapiro MB, Sinangil F, Higgins K, Nádas A, Totrov M, Kong XP, Fiore-Gartland AJ, Haigwood NL, Zolla-Pazner S, Hioe CE.

Sci Rep. 2018 Jan 11;8(1):542. doi: 10.1038/s41598-017-18863-0.


Biological Studies and Target Engagement of the 2- C-Methyl-d-Erythritol 4-Phosphate Cytidylyltransferase (IspD)-Targeting Antimalarial Agent (1 R,3 S)-MMV008138 and Analogs.

Ghavami M, Merino EF, Yao ZK, Elahi R, Simpson ME, Fernández-Murga ML, Butler JH, Casasanta MA, Krai PM, Totrov MM, Slade DJ, Carlier PR, Cassera MB.

ACS Infect Dis. 2018 Apr 13;4(4):549-559. doi: 10.1021/acsinfecdis.7b00159. Epub 2017 Nov 7.


Ligand-biased ensemble receptor docking (LigBEnD): a hybrid ligand/receptor structure-based approach.

Lam PC, Abagyan R, Totrov M.

J Comput Aided Mol Des. 2018 Jan;32(1):187-198. doi: 10.1007/s10822-017-0058-x. Epub 2017 Sep 8.


Plasticity and Epitope Exposure of the HIV-1 Envelope Trimer.

Powell RLR, Totrov M, Itri V, Liu X, Fox A, Zolla-Pazner S.

J Virol. 2017 Aug 10;91(17). pii: e00410-17. doi: 10.1128/JVI.00410-17. Print 2017 Sep 1.


Crystal structure of acetylcholinesterase catalytic subunits of the malaria vector Anopheles gambiae.

Han Q, Wong DM, Robinson H, Ding H, Lam PCH, Totrov MM, Carlier PR, Li J.

Insect Sci. 2018 Aug;25(4):721-724. doi: 10.1111/1744-7917.12450. Epub 2017 May 8. No abstract available.


Differential induction of anti-V3 crown antibodies with cradle- and ladle-binding modes in response to HIV-1 envelope vaccination.

Balasubramanian P, Kumar R, Williams C, Itri V, Wang S, Lu S, Hessell AJ, Haigwood NL, Sinangil F, Higgins KW, Liu L, Li L, Nyambi P, Gorny MK, Totrov M, Nadas A, Kong XP, Zolla-Pazner S, Hioe CE.

Vaccine. 2017 Mar 7;35(10):1464-1473. doi: 10.1016/j.vaccine.2016.11.107. Epub 2017 Feb 6.


Discovery of Species-selective and Resistance-breaking Anticholinesterase Insecticides for the Malaria Mosquito.

Carlier PR, Bloomquist JR, Totrov M, Li J.

Curr Med Chem. 2017;24(27):2946-2958. doi: 10.2174/0929867324666170206130024. Review.


Rationally Designed Immunogens Targeting HIV-1 gp120 V1V2 Induce Distinct Conformation-Specific Antibody Responses in Rabbits.

Jiang X, Totrov M, Li W, Sampson JM, Williams C, Lu H, Wu X, Lu S, Wang S, Zolla-Pazner S, Kong XP.

J Virol. 2016 Nov 28;90(24):11007-11019. Print 2016 Dec 15.


Bivalent Carbamates as Novel Control Agents of the Malaria Mosquito, Anopheles gambiae.

Mutunga JM, Chen QH, Wong DM, Lam PC, Li J, Totrov MM, Gross AD, Carlier PR, Bloomquist JR.

Chimia (Aarau). 2016 Oct;70(10):704-708.


Rationally Designed Vaccines Targeting the V2 Region of HIV-1 gp120 Induce a Focused, Cross-Clade-Reactive, Biologically Functional Antibody Response.

Zolla-Pazner S, Powell R, Yahyaei S, Williams C, Jiang X, Li W, Lu S, Wang S, Upadhyay C, Hioe CE, Totrov M, Kong X.

J Virol. 2016 Nov 28;90(24):10993-11006. Print 2016 Dec 15.


Toxicology of potassium channel-directed compounds in mosquitoes.

Larson NR, Carlier PR, Gross AD, Islam RM, Ma M, Sun B, Totrov MM, Yadav R, Bloomquist JR.

Neurotoxicology. 2017 May;60:214-223. doi: 10.1016/j.neuro.2016.05.021. Epub 2016 Jun 1.


Induction of neutralizing antibodies in rhesus macaques using V3 mimotope peptides.

Hessell AJ, McBurney S, Pandey S, Sutton W, Liu L, Li L, Totrov M, Zolla-Pazner S, Haigwood NL, Gorny MK.

Vaccine. 2016 May 23;34(24):2713-21. doi: 10.1016/j.vaccine.2016.04.027. Epub 2016 Apr 19.


Structure/Function Studies Involving the V3 Region of the HIV-1 Envelope Delineate Multiple Factors That Affect Neutralization Sensitivity.

Zolla-Pazner S, Cohen SS, Boyd D, Kong XP, Seaman M, Nussenzweig M, Klein F, Overbaugh J, Totrov M.

J Virol. 2015 Oct 21;90(2):636-49. doi: 10.1128/JVI.01645-15. Print 2016 Jan 15.


Difluoromethyl ketones: Potent inhibitors of wild type and carbamate-insensitive G119S mutant Anopheles gambiae acetylcholinesterase.

Camerino E, Wong DM, Tong F, Körber F, Gross AD, Islam R, Viayna E, Mutunga JM, Li J, Totrov MM, Bloomquist JR, Carlier PR.

Bioorg Med Chem Lett. 2015 Oct 15;25(20):4405-11. doi: 10.1016/j.bmcl.2015.09.019. Epub 2015 Sep 8.


Structural genomics for drug design against the pathogen Coxiella burnetii.

Franklin MC, Cheung J, Rudolph MJ, Burshteyn F, Cassidy M, Gary E, Hillerich B, Yao ZK, Carlier PR, Totrov M, Love JD.

Proteins. 2015 Dec;83(12):2124-36. doi: 10.1002/prot.24841. Epub 2015 Oct 6.


All-Atom Internal Coordinate Mechanics (ICM) Force Field for Hexopyranoses and Glycoproteins.

Arnautova YA, Abagyan R, Totrov M.

J Chem Theory Comput. 2015 May 12;11(5):2167-2186. Epub 2015 Apr 2.


FOCUS--Development of a Global Communication and Modeling Platform for Applied and Computational Medicinal Chemists.

Stiefl N, Gedeck P, Chin D, Hunt P, Lindvall M, Spiegel K, Springer C, Biller S, Buenemann C, Kanazawa T, Kato M, Lewis R, Martin E, Polyakov V, Tommasi R, van Drie J, Vash B, Whitehead L, Xu Y, Abagyan R, Raush E, Totrov M.

J Chem Inf Model. 2015 Apr 27;55(4):896-908. doi: 10.1021/ci500598e. Epub 2015 Apr 13.


Discovery of a Cyclic Boronic Acid β-Lactamase Inhibitor (RPX7009) with Utility vs Class A Serine Carbapenemases.

Hecker SJ, Reddy KR, Totrov M, Hirst GC, Lomovskaya O, Griffith DC, King P, Tsivkovski R, Sun D, Sabet M, Tarazi Z, Clifton MC, Atkins K, Raymond A, Potts KT, Abendroth J, Boyer SH, Loutit JS, Morgan EE, Durso S, Dudley MN.

J Med Chem. 2015 May 14;58(9):3682-92. doi: 10.1021/acs.jmedchem.5b00127. Epub 2015 Mar 17.


3-Oxoisoxazole-2(3H)-carboxamides and isoxazol-3-yl carbamates: Resistance-breaking acetylcholinesterase inhibitors targeting the malaria mosquito, Anopheles gambiae.

Verma A, Wong DM, Islam R, Tong F, Ghavami M, Mutunga JM, Slebodnick C, Li J, Viayna E, Lam PC, Totrov MM, Bloomquist JR, Carlier PR.

Bioorg Med Chem. 2015 Mar 15;23(6):1321-40. doi: 10.1016/j.bmc.2015.01.026. Epub 2015 Jan 22.


Acetylcholinesterase of the sand fly, Phlebotomus papatasi (Scopoli): construction, expression and biochemical properties of the G119S orthologous mutant.

Temeyer KB, Tong F, Totrov MM, Tuckow AP, Chen QH, Carlier PR, Pérez de León AA, Bloomquist JR.

Parasit Vectors. 2014 Dec 10;7:577. doi: 10.1186/s13071-014-0577-4.


Docking to multiple pockets or ligand fields for screening, activity prediction and scaffold hopping.

Chen YC, Totrov M, Abagyan R.

Future Med Chem. 2014;6(16):1741-55. doi: 10.4155/fmc.14.113.


BioSuper: a web tool for the superimposition of biomolecules and assemblies with rotational symmetry.

Rueda M, Orozco M, Totrov M, Abagyan R.

BMC Struct Biol. 2013 Dec 13;13:32. doi: 10.1186/1472-6807-13-32.


Inhibitor profile of bis(n)-tacrines and N-methylcarbamates on acetylcholinesterase from Rhipicephalus (Boophilus) microplus and Phlebotomus papatasi.

Swale DR, Tong F, Temeyer KB, Li A, Lam PC, Totrov MM, Carlier PR, Pérez de León AA, Bloomquist JR.

Pestic Biochem Physiol. 2013 Jul 1;106(3). doi: 10.1016/j.pestbp.2013.03.005.


Neurotoxicology of bis(n)-tacrines on Blattella germanica and Drosophila melanogaster acetylcholinesterase.

Mutunga JM, Boina DR, Anderson TD, Bloomquist JR, Carlier PR, Wong DM, Lam PC, Totrov MM.

Arch Insect Biochem Physiol. 2013 Aug;83(4):180-94. doi: 10.1002/arch.21104. Epub 2013 Jun 5.


Select small core structure carbamates exhibit high contact toxicity to "carbamate-resistant" strain malaria mosquitoes, Anopheles gambiae (Akron).

Wong DM, Li J, Chen QH, Han Q, Mutunga JM, Wysinski A, Anderson TD, Ding H, Carpenetti TL, Verma A, Islam R, Paulson SL, Lam PC, Totrov M, Bloomquist JR, Carlier PR.

PLoS One. 2012;7(10):e46712. doi: 10.1371/journal.pone.0046712. Epub 2012 Oct 1.


Aryl methylcarbamates: potency and selectivity towards wild-type and carbamate-insensitive (G119S) Anopheles gambiae acetylcholinesterase, and toxicity to G3 strain An. gambiae.

Wong DM, Li J, Lam PC, Hartsel JA, Mutunga JM, Totrov M, Bloomquist JR, Carlier PR.

Chem Biol Interact. 2013 Mar 25;203(1):314-8. doi: 10.1016/j.cbi.2012.09.001. Epub 2012 Sep 16.


ALiBERO: evolving a team of complementary pocket conformations rather than a single leader.

Rueda M, Totrov M, Abagyan R.

J Chem Inf Model. 2012 Oct 22;52(10):2705-14. doi: 10.1021/ci3001088. Epub 2012 Sep 17.


HIV p24 as scaffold for presenting conformational HIV Env antigens.

Tagliamonte M, Marasco D, Ruggiero A, De Stradis A, Tornesello ML, Totrov M, Buonaguro FM, Buonaguro L.

PLoS One. 2012;7(8):e43318. doi: 10.1371/journal.pone.0043318. Epub 2012 Aug 17.


Re-engineering aryl methylcarbamates to confer high selectivity for inhibition of Anopheles gambiae versus human acetylcholinesterase.

Hartsel JA, Wong DM, Mutunga JM, Ma M, Anderson TD, Wysinski A, Islam R, Wong EA, Paulson SL, Li J, Lam PC, Totrov MM, Bloomquist JR, Carlier PR.

Bioorg Med Chem Lett. 2012 Jul 15;22(14):4593-8. doi: 10.1016/j.bmcl.2012.05.103. Epub 2012 Jun 6. Erratum in: Bioorg Med Chem Lett. 2013 Oct 15;23(20):5752.


Docking and scoring with ICM: the benchmarking results and strategies for improvement.

Neves MA, Totrov M, Abagyan R.

J Comput Aided Mol Des. 2012 Jun;26(6):675-86. doi: 10.1007/s10822-012-9547-0. Epub 2012 May 9.


Loop simulations.

Totrov M.

Methods Mol Biol. 2012;857:207-29. doi: 10.1007/978-1-61779-588-6_9.


Human anti-V3 HIV-1 monoclonal antibodies encoded by the VH5-51/VL lambda genes define a conserved antigenic structure.

Gorny MK, Sampson J, Li H, Jiang X, Totrov M, Wang XH, Williams C, O'Neal T, Volsky B, Li L, Cardozo T, Nyambi P, Zolla-Pazner S, Kong XP.

PLoS One. 2011;6(12):e27780. doi: 10.1371/journal.pone.0027780. Epub 2011 Dec 2.


Cross-clade HIV-1 neutralizing antibodies induced with V3-scaffold protein immunogens following priming with gp120 DNA.

Zolla-Pazner S, Kong XP, Jiang X, Cardozo T, Nádas A, Cohen S, Totrov M, Seaman MS, Wang S, Lu S.

J Virol. 2011 Oct;85(19):9887-98. doi: 10.1128/JVI.05086-11. Epub 2011 Jul 27.


Triazole-linked reduced amide isosteres: an approach for the fragment-based drug discovery of anti-Alzheimer's BACE1 inhibitors.

Monceaux CJ, Hirata-Fukae C, Lam PC, Totrov MM, Matsuoka Y, Carlier PR.

Bioorg Med Chem Lett. 2011 Jul 1;21(13):3992-6. doi: 10.1016/j.bmcl.2011.05.007. Epub 2011 May 8.


Structural analysis of human and macaque mAbs 2909 and 2.5B: implications for the configuration of the quaternary neutralizing epitope of HIV-1 gp120.

Spurrier B, Sampson JM, Totrov M, Li H, O'Neal T, Williams C, Robinson J, Gorny MK, Zolla-Pazner S, Kong XP.

Structure. 2011 May 11;19(5):691-9. doi: 10.1016/j.str.2011.02.012.


Interactive JIMD articles using the iSee concept: turning a new page on structural biology data.

Lee WH, Yue WW, Raush E, Totrov M, Abagyan R, Oppermann U, Marsden BD.

J Inherit Metab Dis. 2011 Jun;34(3):565-7. doi: 10.1007/s10545-011-9334-4. Epub 2011 Apr 21. No abstract available.


Development of a new physics-based internal coordinate mechanics force field and its application to protein loop modeling.

Arnautova YA, Abagyan RA, Totrov M.

Proteins. 2011 Feb;79(2):477-98. doi: 10.1002/prot.22896.


Structure-guided design and immunological characterization of immunogens presenting the HIV-1 gp120 V3 loop on a CTB scaffold.

Totrov M, Jiang X, Kong XP, Cohen S, Krachmarov C, Salomon A, Williams C, Seaman MS, Abagyan R, Cardozo T, Gorny MK, Wang S, Lu S, Pinter A, Zolla-Pazner S.

Virology. 2010 Sep 30;405(2):513-23. doi: 10.1016/j.virol.2010.06.027. Epub 2010 Jul 21. Erratum in: Virology. 2011 Jan 20;409(2):360. Abagyan, Ruben [added].


Conserved structural elements in the V3 crown of HIV-1 gp120.

Jiang X, Burke V, Totrov M, Williams C, Cardozo T, Gorny MK, Zolla-Pazner S, Kong XP.

Nat Struct Mol Biol. 2010 Aug;17(8):955-61. doi: 10.1038/nsmb.1861. Epub 2010 Jul 11.


Spatial chemical distance based on atomic property fields.

Grigoryan AV, Kufareva I, Totrov M, Abagyan RA.

J Comput Aided Mol Des. 2010 Mar;24(3):173-82. doi: 10.1007/s10822-009-9316-x. Epub 2010 Mar 13.


A new method for publishing three-dimensional content.

Raush E, Totrov M, Marsden BD, Abagyan R.

PLoS One. 2009 Oct 20;4(10):e7394. doi: 10.1371/journal.pone.0007394. No abstract available.


Computer applications for prediction of protein-protein interactions and rational drug design.

Grosdidier S, Totrov M, Fernández-Recio J.

Adv Appl Bioinform Chem. 2009;2:101-23. Epub 2009 Nov 10.

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