Mercedes Salvia, Nilda Sánchez, María Piles, Romina Ruscica, Ángel González‐Zamora, Esteban Roitberg, José Martínez‐Fernández,
In countries where the economy relies mostly on agricultural-livestock activities, such as Argentina, droughts cause significant economic losses. Currently, the most-used drought indices by the Argentinian National Meteorological and Hydrological Services are based on field precipitation data, such as the standardized precipitation index (SPI) and the standardized precipitation evapotranspiration index (SPEI). In this article, we explored the performance of the satellite-based soil moisture agricultural ...
Tópico(s): Soil Moisture and Remote Sensing
2021 - Institute of Electrical and Electronics Engineers | IEEE Journal of Selected Topics in Applied Earth Observations and Remote Sensing
Produção Nacional
Revisado por pares
José Rogério A. Silva, Adrián E. Roitberg, Cláudio Nahum Alves,
Tuberculosis is perhaps the most persistent human disease caused by an infections bacterium, Mycobacterium tuberculosis. The L,D-transpeptidase enzyme catalyzes the formation of 3 → 3 peptidoglycan cross-links of the Mtb cell wall and facilitates resistance against classical β-lactams. Herein, the experimentally proposed mechanism for LdtMt2 was studied by performing QM/MM MD simulations. The whole mechanistic process includes two stages: acylation and deacylation. During the acylation step, two steps ...
Tópico(s): Cancer therapeutics and mechanisms
2014 - American Chemical Society | Journal of Chemical Information and Modeling
Produção Nacional
Revisado por pares
Cláudio Nahum Alves, José Rogério A. Silva, Adrián E. Roitberg,
The catalytic mechanism of oxidation of DHO to OA in the human DHOD enzyme is described by QM/MM and PMF calculations.
Tópico(s): Porphyrin Metabolism and Disorders
2015 - Royal Society of Chemistry | Physical Chemistry Chemical Physics
Produção Nacional
Revisado por pares
José Rogério A. Silva, Adrián E. Roitberg, Cláudio Nahum Alves,
The dihydroorotate dehydrogenase (DHOD) class 1A enzyme catalyzes is the only redox enzyme in the biosynthetic pathway (de novo) of pyrimidines where dihydroorotate (DHO) is oxidized to orotate (OA) coupled to reduction of a flavin mononucleotide (FMN) cofactor. The rupture of two DHO C–H bonds can proceed in a concerted or stepwise way. Herein, the catalytic mechanism of DHOD from Lactococcus lactis involving DHO oxidation (first half-reaction) was described using a hybrid quantum mechanics/molecular ...
Tópico(s): Neonatal Health and Biochemistry
2015 - American Chemical Society | The Journal of Physical Chemistry B
Nathan E. Goldfarb, Meray Ohanessian, Shyamasri Biswas, T. Dwight McGee, Brian P. Mahon, David A. Ostrov, José P. Garcia, Yan Tang, Robert McKenna, Adrián E. Roitberg, Ben M. Dunn,
HIV drug resistance continues to emerge; consequently, there is an urgent need to develop next generation antiretroviral therapeutics.1 Here we report on the structural and kinetic effects of an HIV protease drug resistant variant with the double mutations Gly48Thr and Leu89Met (PRG48T/L89M), without the stabilizing mutations Gln7Lys, Leu33Ile, and Leu63Ile. Kinetic analyses reveal that PRG48T/L89M and PRWT share nearly identical Michaelis-Menten parameters; however, PRG48T/L89M exhibits weaker binding ...
Tópico(s): Biochemical and Molecular Research
2014 - American Chemical Society | Biochemistry
Dulce C. Guzmán‐Ocampo, Rodrigo Aguayo‐Ortiz, José‐Luis Velasco‐Bolom, Pancham Lal Gupta, Adrián E. Roitberg, Laura Domı́nguez,
γ-Secretase (GS) is an intramembrane aspartyl protease that participates in the sequential cleavage of C99 to generate different isoforms of the amyloid-β (Aβ) peptides that are associated with the development of Alzheimer's disease. Due to its importance in the proteolytic processing of C99 by GS, we performed pH replica exchange molecular dynamics (pH-REMD) simulations of GS in its apo and substrate-bound forms to sample the protonation states of the catalytic dyad. We found that the catalytic dyad ...
Tópico(s): Protein Structure and Dynamics
2022 - American Chemical Society | ACS Chemical Neuroscience
Produção Nacional
Revisado por pares
José Rogério A. Silva, Thavendran Govender, Glenn E. M. Maguire, Hendrik G. Kruger, Jerônimo Lameira, Adrián E. Roitberg, Cláudio Nahum Alves,
The inactivation mechanism of LDT enzyme from M. tuberculosis by carbapenems is described by QM/MM and PMF analysis
Tópico(s): Pneumocystis jirovecii pneumonia detection and treatment
2015 - Royal Society of Chemistry | Chemical Communications
Luís A. Montero, Carlos Pérez García‐Pando,
... Universidad de La Habana, La Habana, Cuba, Adrián Roitberg, from the University of Florida, Gainesville, USA, Nino ... de Química, Universidad de La Habana ([email protected]), José Manuel Nieto Villar, Facultad de Química, Universidad de ...
Tópico(s): History and advancements in chemistry
2008 - Wiley | International Journal of Quantum Chemistry
... 845309Katarina Ljubisavljević, Marko Anđelković, Aleksandar Urošević, Evgeny S. Roitberg Female reproductive characteristics of the Balkan sand lizard ... doi.org/10.5735/086.052.0301E. S. Roitberg, G. V. Eplanova, T. I. Kotenko, F. Amat, ... https://doi.org/10.1111/bij.12147Evgeny S. Roitberg, Valentina N. Kuranova, Nina A. Bulakhova, Valentina F. ...
Tópico(s): Ecology and Vegetation Dynamics Studies
1997 - University of Chicago Press | The American Naturalist
Robert D. Holt, Mark A. McPeek,
... 02.041 R. G. Lalonde and B. D. Roitberg Chaotic Dynamics Can Select for Long‐Term Dormancy. R. G. Lalonde and B. D. Roitberg, The American Naturalist 168, no.11 (Jul 2015): ...
Tópico(s): Mathematical and Theoretical Epidemiology and Ecology Models
1996 - University of Chicago Press | The American Naturalist
José M. Rodas, Johan F. Galindo, Adrián E. Roitberg, Andrés Reyes,
Tópico(s): Synthesis and Properties of Aromatic Compounds
2019 - Springer Science+Business Media | Journal of Molecular Modeling
Marcia J. Holden, Martin P. Mayhew, David M. Bunk, Adrián E. Roitberg, Vincent L. Vilker,
The role of surface amino acid residues in the interaction of putidaredoxin (Pdx) with its redox partners in the cytochrome P450cam (CYP101) system was investigated by site-directed mutagenesis. The mutated Pdx genes were expressed inEscherichia coli, and the proteins were purified and studied in vitro. Activity of the complete reconstituted P450cam system was measured, and kinetic parameters were determined. Partial assays were also conducted to determine the effect of the mutations on interactions ...
Tópico(s): Analytical Chemistry and Chromatography
1997 - Elsevier BV | Journal of Biological Chemistry
Kerri Muller, Judy A. Stamps, V. V. Krishnan, Neil H. Willits,
... 0310.2009.01658.xAlex M. Chubaty, Bernard D. Roitberg, Chao Li A dynamic host selection model for ...
Tópico(s): Plant and animal studies
1997 - University of Chicago Press | The American Naturalist
... org/10.1007/s00227-020-03814-7Evgeny S. Roitberg, Valentina F. Orlova, Nina A. Bulakhova, Valentina N. ...
Tópico(s): Gender Roles and Identity Studies
1990 - University of Chicago Press | The American Naturalist
... https://doi.org/10.1163/15685381-00002976E. S. Roitberg, G. V. Eplanova, T. I. Kotenko, F. Amat, ...
Tópico(s): Fish Ecology and Management Studies
1988 - University of Chicago Press | The American Naturalist
Christer Wiklund, Bengt G. Karlsson,
... org/10.1007/s13744-014-0266-1E. S. Roitberg, G. V. Eplanova, T. I. Kotenko, F. Amat, ...
Tópico(s): Orthoptera Research and Taxonomy
1988 - University of Chicago Press | The American Naturalist
Dennis J. Minchella, Philip T. LoVerde,
... Daoust, Kayla C. King, Jacques Brodeur, Bernard D. Roitberg, Benjamin Roche, Frédéric Thomas Making the best of ...
Tópico(s): Leech Biology and Applications
1981 - University of Chicago Press | The American Naturalist
... doi.org/10.3897/subtbiol.15.4807E. S. Roitberg, G. V. Eplanova, T. I. Kotenko, F. Amat, ...
Tópico(s): Human-Animal Interaction Studies
1978 - University of Chicago Press | The American Naturalist
Gerd J. A. Cropp, George W. Manning,
... Urbaniak K, Merchant A, Amin-Hanjani S and Roitberg B (2007) Cardiac complications after aneurysmal subarachnoid hemorrhage, ...
Tópico(s): Traumatic Brain Injury Research
1960 - Lippincott Williams & Wilkins | Circulation
Angel E. Garcı́a, José N. Onuchic,
... by Simmerling et al., 2002Simmerling C. Strockbine B. Roitberg, A. J. Am. Chem. Soc. 2002; 124: 11258- ...
Tópico(s): RNA and protein synthesis mechanisms
2005 - Elsevier BV | Structure
ESA,
... A. Rogers Jason R. Rohr* Yves Roisin Bernard Roitberg Javier Romero Stewart B. Rood Thomas Rooney George ...
Tópico(s): Oil Palm Production and Sustainability
2010 - Wiley | Ecology
Rommie E. Amaro, Johan Åqvist, İvet Bahar, Federica Battistini, Adam Bellaiche, Daniel Beltrán, Philip C. Biggin, Massimiliano Bonomi, Gregory R. Bowman, Richard A. Bryce, Giovanni Bussi, Paolo Carloni, David A. Case, Andrea Cavalli, Chia‐en A. Chang, Thomas E. Cheatham, Margaret S. Cheung, Christophe Chipot, Lillian T. Chong, Preeti Choudhary, G. Andrés Cisneros, Cecilia Clementi, Rosana Collepardo‐Guevara, Peter V. Coveney, Roberto Covino, T. Daniel Crawford, Matteo Dal Peraro, Bert L. de Groot, Lucie Delemotte, Marco De Vivo, Jonathan W. Essex, Franca Fraternali, Jiali Gao, Josep Lluis Gelpí, Francesco Luigi Gervasio, Fernando D. González‐Nilo, Helmut Grubmüller, Marina Guenza, Horacio V. Guzman, Sarah Harris, Teresa Head‐Gordon, Rigoberto Hernandez, Adam Hospital, Niu Huang, Xuhui Huang, Gerhard Hummer, Javier Iglesias‐Fernández, Jan H. Jensen, Shantenu Jha, Wanting Jiao, William L. Jorgensen, Shina Caroline Lynn Kamerlin, Syma Khalid, Charles A. Laughton, Michael Levitt, Vittorio Limongelli, Erik Lindahl, Kresten Lindorff‐Larsen, Sharon M. Loverde, Magnus Lundborg, Yun Luo, F. Javier Luque, Charlotte I. Lynch, Alexander D. MacKerell, Alessandra Magistrato, Siewert J. Marrink, Hugh Martin, J. Andrew McCammon, Kenneth M. Merz, Vicent Moliner, Adrian J. Mulholland, Sohail Murad, Athi N. Naganathan, Shikha Nangia, Frank Noé, Agnes Noy, Julianna Oláh, Megan L. O’Mara, Mary Jo Ondrechen, José N. Onuchic, Alexey V. Onufriev, Sílvia Osuna, Giulia Palermo, Anna R. Panchenko, Sergio Pantano, Carol A. Parish, Michele Parrinello, Alberto Pérez, Tomas Perez-Acle, Juan R. Perilla, B. Montgomery Pettitt, Adriana Pietropaolo, Jean‐Philip Piquemal, Adolfo B. Poma, Matej Praprotnik, Maria J. Ramos, Pengyu Ren, Nathalie Reuter, Adrián E. Roitberg, Edina Rosta, Carme Rovira, Benoı̂t Roux, Ursula Röthlisberger, Karissa Y. Sanbonmatsu, Tamar Schlick, Alexey К. Shaytan, Carlos Simmerling, Jeremy C. Smith, Yuji Sugita, Katarzyna Świderek, Makoto Taiji, Peng Tao, D. Peter Tieleman, Irina G. Tikhonova, Julian Tirado‐Rives, Iñaki Tuñón, Marc W. van der Kamp, David van der Spoel, Sameer Velankar, Gregory A. Voth, Rebecca C. Wade, Arieh Warshel, Valerie Vaissier Welborn, Stacey D. Wetmore, Travis J. Wheeler, Chung F. Wong, Lee‐Wei Yang, Martin Zacharias, Modesto Orozco,
Tópico(s): Genetics, Bioinformatics, and Biomedical Research
2025 - Nature Portfolio | Nature Methods