Sílvia Osuna Oliveras
#148,889
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Spanish chemist
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Sílvia Osuna Oliveraschemistry Degrees
Chemistry
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Computational Chemistry
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Quantum Chemistry
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Chemistry
Sílvia Osuna Oliveras's Degrees
- PhD Chemistry University of Girona
- Bachelors Chemistry University of Girona
Why Is Sílvia Osuna Oliveras Influential?
(Suggest an Edit or Addition)According to Wikipedia, Sílvia Osuna Oliveras is a researcher in the field of computational chemistry at the Institute of Computational Chemistry and Catalysis at the University of Girona. Osuna obtained her PhD in 2010 at the University of Girona under the supervision of Miquel Solà and Marcel Swart. Upon graduation, she moved to the University of California, Los Angeles for a two-year postdoctoral position at the group of Prof. K. N. Houk. In 2013, she was awarded the Juan de la Cierva postdoctoral position, and in 2015 the Ramón y Cajal position. In 2015, she was awarded an ERC-StG project for developing a new computational protocol for designing new enzymes .
Sílvia Osuna Oliveras's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- The Role of Distant Mutations and Allosteric Regulation on LovD Active Site Dynamics (2014) (146)
- Sponge-like molecular cage for purification of fullerenes (2014) (118)
- Dispersion corrections essential for the study of chemical reactivity in fullerenes. (2011) (109)
- Covalently patterned graphene surfaces by a force-accelerated Diels-Alder reaction. (2013) (105)
- The reactivity of endohedral fullerenes. What can be learnt from computational studies? (2011) (105)
- Intrinsic enzymatic properties modulate the self-propulsion of micromotors (2019) (98)
- Scalable and selective dispersion of semiconducting arc-discharged carbon nanotubes by dithiafulvalene/thiophene copolymers for thin film transistors. (2013) (90)
- Biocatalysis (2021) (88)
- Cycloaddition reactions of butadiene and 1,3-dipoles to curved arenes, fullerenes, and nanotubes: theoretical evaluation of the role of distortion energies on activation barriers. (2009) (85)
- The role of aromaticity in determining the molecular structure and reactivity of (endohedral metallo)fullerenes. (2014) (79)
- Diels-Alder reactions of graphene: computational predictions of products and sites of reaction. (2013) (77)
- Origins of stereoselectivity in evolved ketoreductases (2015) (77)
- Role of conformational dynamics in the evolution of novel enzyme function (2018) (76)
- Computational tools for the evaluation of laboratory-engineered biocatalysts (2016) (72)
- Role of Conformational Dynamics in the Evolution of Retro-Aldolase Activity (2017) (72)
- Molecular dynamics explorations of active site structure in designed and evolved enzymes. (2015) (69)
- Diels-Alder reaction between cyclopentadiene and C60: an analysis of the performance of the ONIOM method for the study of chemical reactivity in fullerenes and nanotubes. (2009) (60)
- p38γ is essential for cell cycle progression and liver tumorigenesis (2019) (60)
- The Diels-Alder reaction on endohedral Y3N@C78: the importance of the fullerene strain energy. (2009) (60)
- Chemical reactivity of D3h C78 (metallo)fullerene: regioselectivity changes induced by Sc3N encapsulation. (2008) (58)
- Density Functional Study of the [2+2+2] Cyclotrimerization of Acetylene Catalyzed by Wilkinson’s Catalyst, RhCl(PPh3)3 (2010) (56)
- Reaction Mechanisms for Graphene and Carbon Nanotube Fluorination (2010) (51)
- Why bistetracenes are much less reactive than pentacenes in Diels-Alder reactions with fullerenes. (2014) (50)
- On the mechanism of action of fullerene derivatives in superoxide dismutation. (2010) (46)
- Full exploration of the Diels-Alder cycloaddition on metallofullerenes M3N@C80 (M = Sc, Lu, Gd): the D(5h) versus I(h) isomer and the influence of the metal cluster. (2012) (46)
- On the mechanism of the thermal retrocycloaddition of pyrrolidinofullerenes (retro-Prato reaction). (2008) (46)
- Maximum aromaticity as a guiding principle for the most suitable hosting cages in endohedral metallofullerenes. (2013) (45)
- The exohedral Diels-Alder reactivity of the titanium carbide endohedral metallofullerene Ti2C2@D(3h)-C78: comparison with D(3h)-C78 and M3N@D(3h)-C78 (M=Sc and Y) reactivity. (2012) (44)
- Reactivity and regioselectivity of noble gas endohedral fullerenes Ng@C(60) and Ng(2)@C(60) (Ng=He-Xe). (2009) (41)
- Rhodium(I)-catalysed intramolecular [2+2+2] cyclotrimerisations of 15-, 20- and 25-membered azamacrocycles: experimental and theoretical mechanistic studies. (2009) (40)
- Electrochemical control of the regioselectivity in the exohedral functionalization of C60: the role of aromaticity. (2013) (37)
- A complete guide on the influence of metal clusters in the Diels-Alder regioselectivity of I(h)-C80 endohedral metallofullerenes. (2013) (37)
- Regio‐ and Stereoselective Steroid Hydroxylation at C7 by Cytochrome P450 Monooxygenase Mutants (2020) (37)
- The challenge of predicting distal active site mutations in computational enzyme design (2020) (36)
- Pervasive cooperative mutational effects on multiple catalytic enzyme traits emerge via long-range conformational dynamics (2020) (35)
- Efficient reductive desymmetrization of bulky 1,3-cyclodiketones enabled by structure-guided directed evolution of a carbonyl reductase (2019) (35)
- Enantiospecific cis-trans isomerization in chiral fulleropyrrolidines: hydrogen-bonding assistance in the carbanion stabilization in H2O@C60. (2015) (34)
- Deciphering the Allosterically-driven Conformational Ensemble in Tryptophan Synthase Evolution. (2019) (33)
- The Regioselectivity of Bingel-Hirsch Cycloadditions on Isolated Pentagon Rule Endohedral Metallofullerenes. (2016) (32)
- In Vivo Selection for Formate Dehydrogenases with High Efficiency and Specificity toward NADP+ (2020) (29)
- Enzyme Conformation Influences the Performance of Lipase-powered Nanomotors. (2020) (29)
- Self-assembled tetragonal prismatic molecular cage highly selective for anionic π guests. (2013) (29)
- Are nucleus-independent (NICS) and 1H NMR chemical shifts good indicators of aromaticity in π-stacked polyfluorenes? (2006) (27)
- Regioselective intramolecular nucleophilic addition of alcohols to C60: one-step formation of a cis-1 bicyclic-fused fullerene. (2009) (26)
- [4+2] and [2+2] cycloadditions of benzyne to C60 and zig-zag single walled carbon nanotubes: the effect of the curvature. (2016) (25)
- The roles of counterion and water in a stereoselective cysteine-catalyzed Rauhut-Currier reaction: a challenge for computational chemistry. (2013) (25)
- H-bond-assisted regioselective (cis-1) intramolecular nucleophilic addition of the hydroxyl group to [60]fullerene. (2009) (25)
- Exploring the reversal of enantioselectivity on a zinc-dependent alcohol dehydrogenase† †Electronic supplementary information (ESI) available. See DOI: 10.1039/C7OB00482F Click here for additional data file. (2017) (25)
- Bis-1,3-dipolar Cycloadditions on Endohedral Fullerenes M3N@Ih-C80 (M = Sc, Lu): Remarkable Endohedral-Cluster Regiochemical Control. (2015) (25)
- Product formation in the Prato reaction on Sc3N@D(5h)-C80: preference for [5,6]-bonds, and not pyracylenic bonds. (2012) (24)
- Acceleration of an Aromatic Claisen Rearrangement via a Designed Spiroligozyme Catalyst that Mimics the Ketosteroid Isomerase Catalytic Dyad (2014) (24)
- Inducing high activity of a thermophilic enzyme at ambient temperatures by directed evolution. (2017) (23)
- Interplay between R513 methylation and S516 phosphorylation of the cardiac voltage-gated sodium channel (2015) (23)
- Competitive retro-cycloaddition reaction in fullerene dimers connected through pyrrolidinopyrazolino rings. (2009) (23)
- Essential factors for control of the equilibrium in the reversible rearrangement of M₃N@I(h)-C₈₀ fulleropyrrolidines: exohedral functional groups versus endohedral metal clusters. (2014) (22)
- Endohedral metal-induced regioselective formation of bis-Prato adduct of Y3N@I(h)-C80 and Gd3N@I(h)-C80. (2015) (22)
- Toward Bioelectronic Nanomaterials: Photoconductivity in Protein–Porphyrin Hybrids Wrapped around SWCNT (2018) (22)
- Aromaticity as the driving force for the stability of non-IPR endohedral metallofullerene Bingel-Hirsch adducts. (2013) (21)
- Improved Electro- and Photocatalytic Water Reduction by Confined Cobalt Catalysts in Streptavidin (2019) (20)
- Reaction Mechanism and Regioselectivity of the Bingel-Hirsch Addition of Dimethyl Bromomalonate to La@C2v -C82. (2016) (19)
- Reactivity of Single-Walled Carbon Nanotubes in the Diels-Alder Cycloaddition Reaction: Distortion-Interaction Analysis along the Reaction Pathway. (2016) (18)
- The Frozen Cage Model: A Computationally Low-Cost Tool for Predicting the Exohedral Regioselectivity of Cycloaddition Reactions Involving Endohedral Metallofullerenes. (2012) (16)
- Aromatic Claisen Rearrangements of O-prenylated tyrosine and model prenyl aryl ethers: Computational study of the role of water on acceleration of Claisen rearrangements. (2013) (16)
- Confined organization of fullerene units along high polymer chains (2013) (15)
- On the Regioselective Intramolecular Nucleophilic Addition of Thiols to C60 (2009) (15)
- Effect of incarcerated HF on the exohedral chemical reactivity of HF@C60. (2017) (14)
- Hidden Conformations in Aspergillus niger Monoamine Oxidase are Key for Catalytic Efficiency. (2019) (14)
- Homolytic versus heterolytic dissociation of alkalimetal halides: the effect of microsolvation. (2009) (12)
- 2-Oxaadamant-1-yl ureas as soluble epoxide hydrolase inhibitors: in vivo evaluation in a murine model of acute pancreatitis. (2020) (12)
- Extent of charge separation and exciton delocalization for electronically excited states in a triphenylamine-C60 donor–acceptor conjugate: a combined molecular dynamics and TD-DFT study (2015) (12)
- Exploring the origins of selectivity in soluble epoxide hydrolase from Bacillus megaterium† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7ob01847a (2017) (12)
- Site-Selectivity of Prato Additions to C70: Experimental and Theoretical Studies of a New Thermodynamic Product at the dd-[5,6]-Junction. (2019) (10)
- Protein-directed crystalline 2D fullerene assemblies. (2019) (10)
- From the Design to the In Vivo Evaluation of Benzohomoadamantane-Derived Soluble Epoxide Hydrolase Inhibitors for the Treatment of Acute Pancreatitis (2021) (9)
- Epoxide Hydrolase Conformational Heterogeneity for the Resolution of Bulky Pharmacologically Relevant Epoxide Substrates. (2018) (8)
- Time Evolution of the Millisecond Allosteric Activation of Imidazole Glycerol Phosphate Synthase (2022) (8)
- Discovery and In Vivo Proof of Concept of a Highly Potent Dual Inhibitor of Soluble Epoxide Hydrolase and Acetylcholinesterase for the Treatment of Alzheimer’s Disease (2022) (8)
- Structures of Gd3N@C80 Prato Bis-Adducts: Crystal Structure, Thermal Isomerization and Computational Study. (2019) (7)
- Local aromaticity of pristine and fluorinated carbon nanotubes. (2009) (7)
- The key role of aromaticity in the structure and reactivity of C60 and endohedral metallofullerenes (2017) (6)
- In Silico Identification and Experimental Validation of Distal Activity-Enhancing Mutations in Tryptophan Synthase (2021) (5)
- Conformational Landscapes of Halohydrin Dehalogenases and Their Accessible Active Site Tunnels (2020) (5)
- In vivo selection for formate dehydrogenases with high efficiency and specificity towards NADP+ (2020) (4)
- Exploring the Conversion of a d‐Sialic Acid Aldolase into a l‐KDO Aldolase (2018) (4)
- Molecular Dynamics Simulations on Aspergillus niger Monoamine Oxidase: Conformational Dynamics and Inter‐monomer Communication Essential for Its Efficient Catalysis (2019) (4)
- Enzyme Conformation Influences the Performance of Lipase‐powered Nanomotors (2020) (4)
- Regioselective Synthesis and Characterization of tris- and tetra-Prato Adducts of M3N@C80 (M = Y, Gd). (2020) (4)
- The Chemical Reactivity of Fullerenes and Endohedral Fullerenes: A Theoretical Perspective (2011) (3)
- Estimating conformational heterogeneity of tryptophan synthase with a template‐based Alphafold2 approach (2022) (2)
- COMPUTATIONAL NMR SPECTRA OF o-BENZYNE AND STABLE GUESTS AND THEIR HEMICARCEPLEXES. (2019) (2)
- Mutational Analysis of Linalool Dehydratase Isomerase Suggests That Alcohol and Alkene Transformations Are Catalyzed Using Noncovalent Mechanisms (2020) (2)
- On the Mechanism of the Thermal Retro‐Cycloaddition of Fulleropyrrolidines (Retro‐Prato Reaction) (2008) (2)
- Density Functional Study of the [ 2 þ 2 þ 2 ] Cyclotrimerization of Acetylene Catalyzed by Wilkinson ’ s Catalyst , RhCl ( PPh 3 ) 3 (2010) (2)
- Rational Prediction of Distal Activity-Enhancing Mutations in Tryptophan Synthase (2021) (1)
- Insights into the molecular determinants of thermal stability in halohydrin dehalogenase HheD2 (2020) (1)
- Unravelling the Graded Millisecond Allosteric Activation Mechanism of Imidazole Glycerol Phosphate Synthase (2021) (1)
- Brave new surfactant world revisited by thermoalkalophilic lipases: computational insights into the role of SDS as a substrate analog. (2023) (1)
- SBMOpenMM: A Builder of Structure-Based Models for OpenMM (2021) (1)
- p38γ is essential for cell cycle progression and liver tumorigenesis (2019) (1)
- Cover Picture: Full Exploration of the Diels–Alder Cycloaddition on Metallofullerenes M3N@C80 (M=Sc, Lu, Gd): The D5h versus Ih Isomer and the Influence of the Metal Cluster (Chem. Eur. J. 29/2012) (2012) (1)
- Back Cover: Maximum Aromaticity as a Guiding Principle for the Most Suitable Hosting Cages in Endohedral Metallofullerenes (Angew. Chem. Int. Ed. 35/2013) (2013) (1)
- Exploring the mechanism of product release from the catalytic site of F1-ATPase (2022) (0)
- RegioselectiveSynthesis and Characterizationof Tris- and Tetra-Prato Adductsof M3N@C80 (M = Y, Gd) (2020) (0)
- Interplay between R513 methylation and S516 phosphorylation of the cardiac voltage-gated sodium channel (2014) (0)
- (Invited) 1,3-Dipolar Cycloadditions on Endohedral Fullerenes M3N@ I h -C 80 (M = Sc-Gd): Remarkable Endohedral-Cluster Regiochemical Control (2016) (0)
- Molecular Dynamics and QM / MM Investigations on a 2 , 3-Dioxygenase Metalloenzyme (2016) (0)
- (Invited) Aromaticity, Cage Structure, and Relative Abundancy of Endohedral Metallofullerenes (2016) (0)
- Dynamism and Cooperativity Essential for Efficient Catalysis in Aspergillus Niger Monoamine Oxidase (2019) (0)
- Rücktitelbild: Maximum Aromaticity as a Guiding Principle for the Most Suitable Hosting Cages in Endohedral Metallofullerenes (Angew. Chem. 35/2013) (2013) (0)
- (Invited) Molecular Recognition and Assembly of Fullerene and Carbon-Based Materials with Biomolecules (2017) (0)
- Synthesis, In Vitro Profiling, and In Vivo Evaluation of Benzohomoadamantane-Based Ureas for Visceral Pain: A New Indication for Soluble Epoxide Hydrolase Inhibitors (2022) (0)
- Cover Feature: Computational NMR Spectra of o ‐Benzyne and Stable Guests and Their Hemicarceplexes (Chem. Eur. J. 12/2020) (2020) (0)
- PNAS Plus Significance Statements (2015) (0)
- (Invited) The Regioselectivity of the Diels-Alder and Bingel-Hirsch Additions to La@ C 2v -C 82 (2016) (0)
- Harnessing the Structure and Dynamics of the Squalene-Hopene Cyclase for (-)-Ambroxide Production. (2023) (0)
- Understanding the Exohedral Functionalization of Endohedral Metallofullerenes (2015) (0)
- (Invited) Photoinduced Charge Transfer Reactions and Excited State Properties in Triphenylamine C 60 Donor-Acceptor Conjugates (2016) (0)
- Intrinsic enzymatic properties modulate the self-propulsion of micromotors (2019) (0)
- (Invited) The Regioselectivity of Bingel-Hirsch Cycloadditions on IPR Endohedral Metallofullerenes (2016) (0)
- Aromaticity As Driving Force for Bingel-Hirsch Derivatization of Endohedral Metallofullerenes (2014) (0)
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