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Items: 1 to 20 of 99

1.

Kauniolide synthase is a P450 with unusual hydroxylation and cyclization-elimination activity.

Liu Q, Beyraghdar Kashkooli A, Manzano D, Pateraki I, Richard L, Kolkman P, Lucas MF, Guallar V, de Vos RCH, Franssen MCR, van der Krol A, Bouwmeester H.

Nat Commun. 2018 Nov 7;9(1):4657. doi: 10.1038/s41467-018-06565-8.

2.

Automated Design of Efficient and Functionally Diverse Enzyme Repertoires.

Khersonsky O, Lipsh R, Avizemer Z, Ashani Y, Goldsmith M, Leader H, Dym O, Rogotner S, Trudeau DL, Prilusky J, Amengual-Rigo P, Guallar V, Tawfik DS, Fleishman SJ.

Mol Cell. 2018 Oct 4;72(1):178-186.e5. doi: 10.1016/j.molcel.2018.08.033. Epub 2018 Sep 27.

3.

Pushing the Limits of Computational Structure-Based Drug Design with a Cryo-EM Structure: The Ca2+ Channel α2δ-1 Subunit as a Test Case.

Kotev M, Pascual R, Almansa C, Guallar V, Soliva R.

J Chem Inf Model. 2018 Aug 27;58(8):1707-1715. doi: 10.1021/acs.jcim.8b00347. Epub 2018 Aug 13.

PMID:
30053380
4.

Multiple implications of an active site phenylalanine in the catalysis of aryl-alcohol oxidase.

Carro J, Amengual-Rigo P, Sancho F, Medina M, Guallar V, Ferreira P, Martínez AT.

Sci Rep. 2018 May 25;8(1):8121. doi: 10.1038/s41598-018-26445-x.

5.

Rational Engineering of Multiple Active Sites in an Ester Hydrolase.

Santiago G, Martínez-Martínez M, Alonso S, Bargiela R, Coscolín C, Golyshin PN, Guallar V, Ferrer M.

Biochemistry. 2018 Apr 17;57(15):2245-2255. doi: 10.1021/acs.biochem.8b00274. Epub 2018 Mar 30.

6.

Determinants and Prediction of Esterase Substrate Promiscuity Patterns.

Martínez-Martínez M, Coscolín C, Santiago G, Chow J, Stogios PJ, Bargiela R, Gertler C, Navarro-Fernández J, Bollinger A, Thies S, Méndez-García C, Popovic A, Brown G, Chernikova TN, García-Moyano A, Bjerga GEK, Pérez-García P, Hai T, Del Pozo MV, Stokke R, Steen IH, Cui H, Xu X, Nocek BP, Alcaide M, Distaso M, Mesa V, Peláez AI, Sánchez J, Buchholz PCF, Pleiss J, Fernández-Guerra A, Glöckner FO, Golyshina OV, Yakimov MM, Savchenko A, Jaeger KE, Yakunin AF, Streit WR, Golyshin PN, Guallar V, Ferrer M, The Inmare Consortium.

ACS Chem Biol. 2018 Jan 19;13(1):225-234. doi: 10.1021/acschembio.7b00996. Epub 2017 Dec 20.

PMID:
29182315
7.

The ins and outs of vanillyl alcohol oxidase: Identification of ligand migration paths.

Gygli G, Lucas MF, Guallar V, van Berkel WJH.

PLoS Comput Biol. 2017 Oct 6;13(10):e1005787. doi: 10.1371/journal.pcbi.1005787. eCollection 2017 Oct.

8.

Binding of Thioflavin T and Related Probes to Polymorphic Models of Amyloid-β Fibrils.

Peccati F, Pantaleone S, Riffet V, Solans-Monfort X, Contreras-García J, Guallar V, Sodupe M.

J Phys Chem B. 2017 Sep 28;121(38):8926-8934. doi: 10.1021/acs.jpcb.7b06675. Epub 2017 Sep 14.

PMID:
28851223
9.

Adaptive simulations, towards interactive protein-ligand modeling.

Lecina D, Gilabert JF, Guallar V.

Sci Rep. 2017 Aug 16;7(1):8466. doi: 10.1038/s41598-017-08445-5.

10.

Inhibition of Human Enhancer of Zeste Homolog 2 with Tambjamine Analogs.

Kotev M, Manuel-Manresa P, Hernando E, Soto-Cerrato V, Orozco M, Quesada R, Pérez-Tomás R, Guallar V.

J Chem Inf Model. 2017 Aug 16. doi: 10.1021/acs.jcim.7b00178. [Epub ahead of print]

PMID:
28763207
11.

Oxidoreductases on their way to industrial biotransformations.

Martínez AT, Ruiz-Dueñas FJ, Camarero S, Serrano A, Linde D, Lund H, Vind J, Tovborg M, Herold-Majumdar OM, Hofrichter M, Liers C, Ullrich R, Scheibner K, Sannia G, Piscitelli A, Pezzella C, Sener ME, Kılıç S, van Berkel WJH, Guallar V, Lucas MF, Zuhse R, Ludwig R, Hollmann F, Fernández-Fueyo E, Record E, Faulds CB, Tortajada M, Winckelmann I, Rasmussen JA, Gelo-Pujic M, Gutiérrez A, Del Río JC, Rencoret J, Alcalde M.

Biotechnol Adv. 2017 Nov 1;35(6):815-831. doi: 10.1016/j.biotechadv.2017.06.003. Epub 2017 Jun 15. Review.

12.

Mapping the Long-Range Electron Transfer Route in Ligninolytic Peroxidases.

Acebes S, Ruiz-Dueñas FJ, Toubes M, Sáez-Jiménez V, Pérez-Boada M, Lucas MF, Martínez AT, Guallar V.

J Phys Chem B. 2017 Apr 27;121(16):3946-3954. doi: 10.1021/acs.jpcb.7b00835. Epub 2017 Apr 14.

PMID:
28375014
13.

Exploring Binding Mechanisms in Nuclear Hormone Receptors by Monte Carlo and X-ray-derived Motions.

Grebner C, Lecina D, Gil V, Ulander J, Hansson P, Dellsen A, Tyrchan C, Edman K, Hogner A, Guallar V.

Biophys J. 2017 Mar 28;112(6):1147-1156. doi: 10.1016/j.bpj.2017.02.004.

14.

Simulating Substrate Recognition and Oxidation in Laccases: From Description to Design.

Lucas MF, Monza E, Jørgensen LJ, Ernst HA, Piontek K, Bjerrum MJ, Martinez ÁT, Camarero S, Guallar V.

J Chem Theory Comput. 2017 Mar 14;13(3):1462-1467. doi: 10.1021/acs.jctc.6b01158. Epub 2017 Feb 22.

PMID:
28187256
15.

Physics-Based Visual Characterization of Molecular Interaction Forces.

Hermosilla P, Estrada J, Guallar V, Ropinski T, Vinacua A, Vazquez PP.

IEEE Trans Vis Comput Graph. 2017 Jan;23(1):731-740.

PMID:
27875187
16.

The unravelling of the complex pattern of tyrosinase inhibition.

Deri B, Kanteev M, Goldfeder M, Lecina D, Guallar V, Adir N, Fishman A.

Sci Rep. 2016 Oct 11;6:34993. doi: 10.1038/srep34993.

17.

Enhancing backbone sampling in Monte Carlo simulations using internal coordinates normal mode analysis.

Gil VA, Lecina D, Grebner C, Guallar V.

Bioorg Med Chem. 2016 Oct 15;24(20):4855-4866. doi: 10.1016/j.bmc.2016.07.001. Epub 2016 Jul 4.

PMID:
27436808
18.

Ecoupling server: A tool to compute and analyze electronic couplings.

Cabeza de Vaca I, Acebes S, Guallar V.

J Comput Chem. 2016 Jul 5;37(18):1740-5. doi: 10.1002/jcc.24392. Epub 2016 May 8.

PMID:
27157013
19.

Unveiling the basis of alkaline stability of an evolved versatile peroxidase.

Sáez-Jiménez V, Acebes S, Garcia-Ruiz E, Romero A, Guallar V, Alcalde M, Medrano FJ, Martínez AT, Ruiz-Dueñas FJ.

Biochem J. 2016 Jul 1;473(13):1917-28. doi: 10.1042/BCJ20160248. Epub 2016 Apr 26.

PMID:
27118867
20.

11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.

Fechner U, de Graaf C, Torda AE, Güssregen S, Evers A, Matter H, Hessler G, Richmond NJ, Schmidtke P, Segler MHS, Waller MP, Pleik S, Shea JE, Levine Z, Mullen R, van den Broek K, Epple M, Kuhn H, Truszkowski A, Zielesny A, Fraaije JH, Gracia RS, Kast SM, Bulusu KC, Bender A, Yosipof A, Nahum O, Senderowitz H, Krotzky T, Schulz R, Wolber G, Bietz S, Rarey M, Zimmermann MO, Lange A, Ruff M, Heidrich J, Onlia I, Exner TE, Boeckler FM, Bermudez M, Firaha DS, Hollóczki O, Kirchner B, Tautermann CS, Volkamer A, Eid S, Turk S, Rippmann F, Fulle S, Saleh N, Saladino G, Gervasio FL, Haensele E, Banting L, Whitley DC, Oliveira Santos JS, Bureau R, Clark T, Sandmann A, Lanig H, Kibies P, Heil J, Hoffgaard F, Frach R, Engel J, Smith S, Basu D, Rauh D, Kohlbacher O, Boeckler FM, Essex JW, Bodnarchuk MS, Ross GA, Finkelmann AR, Göller AH, Schneider G, Husch T, Schütter C, Balducci A, Korth M, Ntie-Kang F, Günther S, Sippl W, Mbaze LM, Ntie-Kang F, Simoben CV, Lifongo LL, Ntie-Kang F, Judson P, Barilla J, Lokajíček MV, Pisaková H, Simr P, Kireeva N, Petrov A, Ostroumov D, Solovev VP, Pervov VS, Friedrich NO, Sommer K, Rarey M, Kirchmair J, Proschak E, Weber J, Moser D, Kalinowski L, Achenbach J, Mackey M, Cheeseright T, Renner G, Renner G, Schmidt TC, Schram J, Egelkraut-Holtus M, van Oeyen A, Kalliokoski T, Fourches D, Ibezim A, Mbah CJ, Adikwu UM, Nwodo NJ, Steudle A, Masek BB, Nagy S, Baker D, Soltanshahi F, Dorfman R, Dubrucq K, Patel H, Koch O, Mrugalla F, Kast SM, Ain QU, Fuchs JE, Owen RM, Omoto K, Torella R, Pryde DC, Glen R, Bender A, Hošek P, Spiwok V, Mervin LH, Barrett I, Firth M, Murray DC, McWilliams L, Cao Q, Engkvist O, Warszycki D, Śmieja M, Bojarski AJ, Aniceto N, Freitas A, Ghafourian T, Herrmann G, Eigner-Pitto V, Naß A, Kurczab R, Bojarski AJ, Lange A, Günther MB, Hennig S, Büttner FM, Schall C, Sievers-Engler A, Ansideri F, Koch P, Stehle T, Laufer S, Böckler FM, Zdrazil B, Montanari F, Ecker GF, Grebner C, Hogner A, Ulander J, Edman K, Guallar V, Tyrchan C, Ulander J, Tyrchan C, Klute W, Bergström F, Kramer C, Nguyen QD, Frach R, Kibies P, Strohfeldt S, Böttcher S, Pongratz T, Horinek D, Kast SM, Rupp B, Al-Yamori R, Lisurek M, Kühne R, Furtado F, van den Broek K, Wessjohann L, Mathea M, Baumann K, Mohamad-Zobir SZ, Fu X, Fan TP, Bender A, Kuhn MA, Sotriffer CA, Zoufir A, Li X, Mervin L, Berg E, Polokoff M, Ihlenfeldt WD, Ihlenfeldt WD, Pretzel J, Alhalabi Z, Fraczkiewicz R, Waldman M, Clark RD, Shaikh N, Garg P, Kos A, Himmler HJ, Sandmann A, Jardin C, Sticht H, Steinbrecher TB, Dahlgren M, Cappel D, Lin T, Wang L, Krilov G, Abel R, Friesner R, Sherman W, Pöhner IA, Panecka J, Wade RC, Bietz S, Schomburg KT, Hilbig M, Rarey M, Jäger C, Wieczorek V, Westerhoff LM, Borbulevych OY, Demuth HU, Buchholz M, Schmidt D, Rickmeyer T, Krotzky T, Kolb P, Mittal S, Sánchez-García E, Nogueira MS, Oliveira TB, da Costa FB, Schmidt TJ.

J Cheminform. 2016 Apr 26;8(Suppl 1):18. doi: 10.1186/s13321-016-0119-5. No abstract available.

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