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Results: 1752

Marco Bortoli, Jonatan Campeggio, Laura Orian, Mirco Zerbetto, Antonino Polimeno
Parameter free evaluation of S_N 2 reaction rates for halide substitution in halomethane
Phys. Chem. Chem. Phys., 2022, 24, 7474-7480
DOI: 10.1039/d1cp05220a
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Predictive Chemistry, Reaction mechanisms

Alberto Aragón-Muriel, Bethsy A. Aguilar-Castillo, Ernesto Rufino-Felipe, Hugo Valdés, Lucero González-Sebastián, Rebeca Nayely Osorio-Yáñez, Yamil Liscano, Valente Gómez-Benítez, Dorian Polo-Cerón, David Morales-Morales
Antibacterial activity and molecular studies of non-symmetric POCOP-Pd(II) pincer complexes derived from 2,4-dihydroxybenzaldehyde (2,4-DHBA)
Polyhedron, 2022, 227, 116115-
DOI: 10.1016/j.poly.2022.116115
OpenAccess: Link
Keywords: Organometallics

Maryam Masoori, Mehdi Nekoomanesh, Sergio Posada-Pérez, Reza Rashedi, Naeimeh Bahri-Laleh
A systematic study on the effect of co-catalysts composition on the performance of Ziegler-Natta catalyst in ethylene/1-butene co-polymerizations
Polymer, 2022, 261, 125423-
DOI: 10.1016/j.polymer.2022.125423
OpenAccess: –
Keywords: Catalysis, Chemical bonding, Computational chemistry, Density Functional Theory, Organometallics

Aina Ribas-Massonis, Magalí Cicujano, Josep Duran, Emili Besalú, Albert Poater
Free-Radical Photopolymerization for Curing Products for Refinish Coatings Market
Polymers, 2022, 14, 2856-
DOI: 10.3390/polym14142856
OpenAccess: Link
Keywords: Catalysis, Photocatalysis, Photochemistry, Reaction mechanisms, Supramolecular chemistry

Guillem Casadevall, Cristina Duran, Miquel Estévez-Gay, Sílvia Osuna
Estimating conformational heterogeneity of tryptophan synthase with a template‐basedAlphafold2 approach
Protein Science, 2022, 31, e4426
DOI: 10.1002/pro.4426
OpenAccess: –
Keywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions

Jinyan Rui, Qun Zhao, AnthonyJ. Huls, Jordi Soler, JaredC. Paris, Zhenhong Chen, Viktor Reshetnikov, Yunfang Yang, Yisong Guo, Marc Garcia-Borràs, Xiongyi Huang
Directed evolution of nonheme iron enzymes to access abiological radical-relay C(sp³ )−H azidation
Science, 2022, 376, 869-874
DOI: 10.1126/science.abj2830
OpenAccess: –
Keywords: Computational chemistry, Enzyme design, Metalloproteins, Predictive Chemistry, Reaction mechanisms

Cássia Pereira Delgado, JoãoBatistaTeixeira Rocha, Laura Orian, Marco Bortoli, Pablo Andrei Nogara
In silico studies of Mpro and PLpro from SARS-CoV-2 and a new class of cephalosporin drugs containing 1,2,4-thiadiazole
Struct Chem, 2022, 33, 2205
DOI: 10.1007/s11224-022-02036-5
OpenAccess: Link
Keywords: Computational chemistry

Arnau Call, Mihaela Cibian, Kosei Yamauchi, Ken Sakai
Visible-light-driven reduction of CO₂ to CO in fully aqueous media using a water-soluble cobalt porphyrin
Sustainable Energy Fuels, 2022, 6, 2160-2164
DOI: 10.1039/D2SE00291D
OpenAccess: –
Keywords: Catalysis, Photocatalysis, Photochemistry, Reaction mechanisms, Spectroscopy

Ivan Djordjevic, Gautama Wicaksono, Ivan Šolić, Juhi Singh, TanviSushil Kaku, Sierin Lim, ElwinWeiJian Ang, Lluís Blancafort, Terry W.J. Steele
Rapid Activation of Diazirine Biomaterials with the Blue Light Photocatalyst
ACS Appl. Mater. Interfaces, 2021, 13, 36839-36848
DOI: 10.1021/acsami.1c08581
OpenAccess: –
Keywords: Computational chemistry, Excited states, Photochemistry

Miguel A. Maria-Solano, Thomas Kinateder, Javier Iglesias-Fernández, Reinhard Sterner, Sílvia Osuna
In Silico Identification and Experimental Validation of Distal Activity-Enhancing Mutations in Tryptophan Synthase
ACS Catal., 2021, 11, 13733-13743
DOI: 10.1021/acscatal.1c03950
OpenAccess: Link
Keywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions