Found: 41
Select item for more details and to access through your institution.
Reactivity and Selectivity of Iminium Organocatalysis Improved by a Protein Host.
- Published in:
- Angewandte Chemie, 2018, v. 130, n. 38, p. 12658, doi. 10.1002/ange.201806850
- By:
- Publication type:
- Article
Isotope Substitution of Promiscuous Alcohol Dehydrogenase Reveals the Origin of Substrate Preference in the Transition State.
- Published in:
- Angewandte Chemie, 2018, v. 130, n. 12, p. 3182, doi. 10.1002/ange.201712826
- By:
- Publication type:
- Article
Reactivity and Selectivity of Iminium Organocatalysis Improved by a Protein Host.
- Published in:
- Angewandte Chemie International Edition, 2018, v. 57, n. 38, p. 12478, doi. 10.1002/anie.201806850
- By:
- Publication type:
- Article
Isotope Substitution of Promiscuous Alcohol Dehydrogenase Reveals the Origin of Substrate Preference in the Transition State.
- Published in:
- Angewandte Chemie International Edition, 2018, v. 57, n. 12, p. 3128, doi. 10.1002/anie.201712826
- By:
- Publication type:
- Article
Exploring the Catalytic Mechanism of the RNA Cap Modification by nsp16-nsp10 Complex of SARS-CoV-2 through a QM/MM Approach.
- Published in:
- International Journal of Molecular Sciences, 2022, v. 23, n. 1, p. 300, doi. 10.3390/ijms23010300
- By:
- Publication type:
- Article
Tuning the Phosphoryl Donor Specificity of Dihydroxyacetone Kinase from ATP to Inorganic Polyphosphate. An Insight from Computational Studies.
- Published in:
- International Journal of Molecular Sciences, 2015, v. 16, n. 11, p. 27835, doi. 10.3390/ijms161126073
- By:
- Publication type:
- Article
Theoretical Studies of the Self Cleavage Pistol Ribozyme Mechanism.
- Published in:
- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 505, doi. 10.1007/s11244-021-01494-1
- By:
- Publication type:
- Article
Molecular mechanism of the site-specific self-cleavage of the RNA phosphodiester backbone by a twister ribozyme.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 3, p. 1, doi. 10.1007/s00214-017-2060-8
- By:
- Publication type:
- Article
Molecular mechanism of chorismate mutase activity of promiscuos MbtI.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 601, doi. 10.1007/s00214-010-0773-z
- By:
- Publication type:
- Article
Electrostatic effects in enzyme catalysis: a quantum mechanics/molecular mechanics study of the nucleophilic substitution reaction in haloalkane dehalogenase.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 4, p. 327, doi. 10.1007/s00214-004-0592-1
- By:
- Publication type:
- Article
Peptidyl nitroalkene inhibitors of main protease rationalized by computational and crystallographic investigations as antivirals against SARS-CoV-2.
- Published in:
- Communications Chemistry, 2024, v. 7, n. 1, p. 1, doi. 10.1038/s42004-024-01104-7
- By:
- Publication type:
- Article
Vibrational analysis of the chorismate rearrangement: relaxed force constants, isotope effects and activation entropies calculated for reaction in vacuum, water and the active site of chorismate mutase.
- Published in:
- Journal of Physical Organic Chemistry, 2004, v. 17, n. 6/7, p. 592, doi. 10.1002/poc.781
- By:
- Publication type:
- Article
Mechanistic studies of a lipase unveil effect of pH on hydrolysis products of small PET modules.
- Published in:
- Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-023-39201-1
- By:
- Publication type:
- Article
Heavy Enzymes and the Rational Redesign of Protein Catalysts.
- Published in:
- ChemBioChem, 2019, v. 20, n. 22, p. 2807, doi. 10.1002/cbic.201900134
- By:
- Publication type:
- Article
A Single Amino Acid Able to Promote High‐Temperature Ring‐Opening Polymerization by Dual Activation.
- Published in:
- Advanced Science, 2024, v. 11, n. 16, p. 1, doi. 10.1002/advs.202308956
- By:
- Publication type:
- Article
Computational study of the phosphoryl donor activity of dihydroxyacetone kinase from ATP to inorganic polyphosphate.
- Published in:
- International Journal of Quantum Chemistry, 2018, v. 118, n. 9, p. 1, doi. 10.1002/qua.25520
- By:
- Publication type:
- Article
Cover Feature: Quantum Mechanics/Molecular Mechanics Studies of the Mechanism of Cysteine Proteases Inhibition by Dipeptidyl Nitroalkenes (Chem. Eur. J. 9/2020).
- Published in:
- Chemistry - A European Journal, 2020, v. 26, n. 9, p. 1891, doi. 10.1002/chem.201905164
- By:
- Publication type:
- Article
Quantum Mechanics/Molecular Mechanics Studies of the Mechanism of Cysteine Proteases Inhibition by Dipeptidyl Nitroalkenes.
- Published in:
- Chemistry - A European Journal, 2020, v. 26, n. 9, p. 2002, doi. 10.1002/chem.201904513
- By:
- Publication type:
- Article
Revealing the Origin of the Efficiency of the De Novo Designed Kemp Eliminase HG-3.17 by Comparison with the Former Developed HG-3.
- Published in:
- Chemistry - A European Journal, 2017, v. 23, n. 31, p. 7582, doi. 10.1002/chem.201700807
- By:
- Publication type:
- Article
Secondary Amine Catalysis in Enzyme Design: Broadening Protein Template Diversity through Genetic Code Expansion.
- Published in:
- Angewandte Chemie, 2024, v. 136, n. 22, p. 1, doi. 10.1002/ange.202403098
- By:
- Publication type:
- Article
Engineering a Highly Regioselective Fungal Peroxygenase for the Synthesis of Hydroxy Fatty Acids.
- Published in:
- Angewandte Chemie, 2023, v. 135, n. 9, p. 1, doi. 10.1002/ange.202217372
- By:
- Publication type:
- Article
Secondary Amine Catalysis in Enzyme Design: Broadening Protein Template Diversity through Genetic Code Expansion.
- Published in:
- Angewandte Chemie International Edition, 2024, v. 63, n. 22, p. 1, doi. 10.1002/anie.202403098
- By:
- Publication type:
- Article
Engineering a Highly Regioselective Fungal Peroxygenase for the Synthesis of Hydroxy Fatty Acids.
- Published in:
- Angewandte Chemie International Edition, 2023, v. 62, n. 9, p. 1, doi. 10.1002/anie.202217372
- By:
- Publication type:
- Article
Theoretical Study of Catalytic Efficiency of a Diels-Alderase Catalytic Antibody: An Indirect Effect Produced During the Maturation Process.
- Published in:
- Chemistry - A European Journal, 2008, v. 14, n. 2, p. 596, doi. 10.1002/chem.200700290
- By:
- Publication type:
- Article
A Quantum Mechanics/Molecular Mechanics Study of the Protein-Ligand Interaction for Inhibitors of HIV-1 Integrase.
- Published in:
- Chemistry - A European Journal, 2007, v. 13, n. 27, p. 7715, doi. 10.1002/chem.200700040
- By:
- Publication type:
- Article
Preorganization and Reorganization as Related Factors in Enzyme Catalysis: The Chorismate Mutase Case.
- Published in:
- Chemistry - A European Journal, 2003, v. 9, n. 4, p. 984, doi. 10.1002/chem.200390121
- By:
- Publication type:
- Article
Towards a Rational Design of Antibody Catalysts through Computational Chemistry.
- Published in:
- Angewandte Chemie, 2005, v. 117, n. 6, p. 926, doi. 10.1002/ange.200461325
- By:
- Publication type:
- Article
Predicting enzymatic reactivity: from theory to design.
- Published in:
- WIREs: Computational Molecular Science, 2014, v. 4, n. 5, p. 407, doi. 10.1002/wcms.1173
- By:
- Publication type:
- Article
Author Correction: Revealing the mechanism for covalent inhibition of glycoside hydrolases by carbasugars at an atomic level.
- Published in:
- Nature Communications, 2018, v. 9, n. 1, p. 1, doi. 10.1038/s41467-018-06264-4
- By:
- Publication type:
- Article
Revealing the mechanism for covalent inhibition of glycoside hydrolases by carbasugars at an atomic level.
- Published in:
- Nature Communications, 2018, v. 9, n. 1, p. 1, doi. 10.1038/s41467-018-05702-7
- By:
- Publication type:
- Article
Towards a Rational Design of Antibody Catalysts through Computational ChemistryThis research was supported by DGI project BQU2003-04168-C03, BANCAIXA project P1A99-03, and Generalitat Valenciana projects GV04B-21 and GV04B-131. We acknowledge the Servei d'Informàtica of the Universitat Jaume I for providing us with computer capabilities. We thank Professor Ian H. Williams for valuable discussions.
- Published in:
- Angewandte Chemie International Edition, 2005, v. 44, n. 6, p. 904, doi. 10.1002/anie.200461325
- By:
- Publication type:
- Article
Elucidating the Dual Mode of Action of Dipeptidyl Enoates in the Inhibition of Rhodesain Cysteine Proteases.
- Published in:
- Chemistry - A European Journal, 2021, v. 27, n. 39, p. 10142, doi. 10.1002/chem.202100892
- By:
- Publication type:
- Article
Examination of the performance of semiempirical methods in QM/MM studies of the SN2-like reaction of an adenylyl group transfer catalysed by ANT4′.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 11, p. 1, doi. 10.1007/s00214-019-2507-1
- By:
- Publication type:
- Article
Is Promiscuous CALB a Good Scaffold for Designing New Epoxidases?
- Published in:
- Molecules, 2015, v. 20, n. 10, p. 17789, doi. 10.3390/molecules201017789
- By:
- Publication type:
- Article
Studying the role of protein dynamics in an S<sub>N</sub>2 enzyme reaction using free-energy surfaces and solvent coordinates.
- Published in:
- Nature Chemistry, 2013, v. 5, n. 7, p. 566, doi. 10.1038/nchem.1660
- By:
- Publication type:
- Article
Assessment of the PETase conformational changes induced by poly(ethylene terephthalate) binding.
- Published in:
- Proteins, 2021, v. 89, n. 10, p. 1340, doi. 10.1002/prot.26155
- By:
- Publication type:
- Article
Investigation of the Hydroxylation Mechanism of Noncoupled Copper Oxygenases by Ab Initio Molecular Dynamics Simulations.
- Published in:
- Chemistry - A European Journal, 2013, v. 19, n. 51, p. 17328, doi. 10.1002/chem.201301000
- By:
- Publication type:
- Article
Hydrolysis of Phosphotriesters: A Theoretical Analysis of the Enzymatic and Solution Mechanisms.
- Published in:
- Chemistry - A European Journal, 2012, v. 18, n. 31, p. 9612, doi. 10.1002/chem.201103615
- By:
- Publication type:
- Article
Theoretical modelling of tripodal CuN<sub>3</sub> and CuN<sub>4</sub> cuprous complexes interacting with O<sub>2</sub>, CO or CH<sub>3</sub>CN.
- Published in:
- Journal of Biological Inorganic Chemistry (JBIC), 2006, v. 11, n. 5, p. 593, doi. 10.1007/s00775-006-0107-8
- By:
- Publication type:
- Article
Theoretical estimation of redox potential of biological quinone cofactors.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 18, p. 1612, doi. 10.1002/jcc.24802
- By:
- Publication type:
- Article
Computational study on hydrolysis of cefotaxime in gas phase and in aqueous solution.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 24, p. 1948, doi. 10.1002/jcc.23030
- By:
- Publication type:
- Article