My watch list
my.chemeurope.com  
Login  

491 Newest Publications in theoretical chemistry accounts: theory, computation, and modeling (theoretica chimica acta)

rss

You can refine your search further. Select from the filter options on the left to narrow down your results.

Perspective: pre-chemistry conformational changes in DNA polymerase mechanisms

26-Nov-2012 | Tamar Schlick, Karunesh Arora, William A. Beard, Samuel H. Wilson, Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 2012

In recent papers, there has been a lively exchange concerning theories for enzyme catalysis, especially the role of protein dynamics/pre-chemistry conformational changes in the catalytic cycle of enzymes. Of particular interest is the notion that substrate-induced conformational changes that ...

more

Enzyme dynamics and catalysis in the mechanism of DNA polymerase

26-Nov-2012 | Adrian J. Mulholland, Adrian E. Roitberg, Iñaki Tuñón, Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 2012

This contribution contains the commentaries of the three authors about two papers in this issue of TCA that present alternative views of the role of conformational changes in the specificity of enzyme DNA polymerase β. Concepts such as dynamical effects, the induced fit model or the importance of ...

more

On the electronic structure of the diazomethane molecule

26-Nov-2012 | André G. H. Barbosa, João G. S. Monteiro, Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 2012

The electronic structure and chemical bonding in the diazomethane molecule are investigated using full-valence generalized valence bond (GVB) methods. We point out that an ab initio-based bonding model must correspond directly to a wave function that yields at least qualitatively corrects values ...

more

Prechemistry barriers and checkpoints do not contribute to fidelity and catalysis as long as they are not rate limiting

26-Nov-2012 | B. Ram Prasad, S. C. L. Kamerlin, Jan Florián, Arieh Warshel, Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 2012

In the preceding article, “Perspective: Pre-chemistry conformational changes in DNA polymerase mechanisms” contributed by Schlick and coworkers as well as previous studies of these workers (Schlick et al. in Theor Chem Acc 131:1287, 2012; Radhakrishnan and Schlick in J Am Chem Soc ...

more

Erratum to: Computational 19F NMR. 1. General features

13-Nov-2012 | Giacomo Saielli, Riccardo Bini, Alessandro Bagno, Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 2012

Erratum to: Computational 19F NMR. 1. General features Content Type Journal Article Category Erratum Pages 1-1 DOI 10.1007/s00214-012-1283-y Authors Giacomo Saielli, Istituto per la Tecnologia delle Membrane del CNR, Unità di Padova, Via Marzolo 1, 35131 Padua, Italy Riccardo Bini, ...

more

Singlet oxygen generation versus O–O homolysis in phenyl-substituted anthracene endoperoxides investigated by RASPT2, CASPT2, CC2, and TD-DFT methods

13-Nov-2012 | Stephan Kupfer, Guillermo Pérez-Hernández, Leticia González, Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 2012

Abstract The electronic excited states corresponding to singlet oxygen generation versus O–O splitting in o-fluorine-phenyl-9-anthracene-9,10-endoperoxide 1 and its 9,10-bisarylanthracene analog 2 have been investigated using theoretical methods. In the case of the smaller endoperoxide 1, the ...

more

A DFT and Natural Resonance Theory investigation of the electronic structure of mesoionic compounds

11-Nov-2012 | Italo C. Anjos, Mário L. A. A. Vasconcellos, Gerd B. Rocha, Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 2012

Mesoionic compounds are a class of heterocyclic molecules which have an unusual electronic structure. Although there are reports about their synthetic, optical and biological applications, some of their properties are not fully understood. In this work, an electronic structure investigation of ...

more

A computational study toward understanding the separation of ions of potassium chloride microcrystal in water

08-Nov-2012 | Anik Sen, Bishwajit Ganguly, Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 2012

The dissolution phenomenon of potassium chloride microcrystal in water has been studied using DFT calculations and molecular dynamics studies. DFT study reveals the departure of Cl− to be more pronounced from the edge positions compared to the corner sites of the KCl [(KCl)6(H2O)n , n = 1–15] ...

more

Semimicroscopic investigation of active site pK a values in peptidylarginine deiminase 4

08-Nov-2012 | Ruthanne S. McCoy, Sonja B. Braun-Sand, Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 2012

Peptidylarginine deiminase 4 (PAD4), also known as protein arginine deiminase 4, performs a post-translational deimination that converts arginine to citrulline. The dysregulation of PAD4 has been implicated in a number of diseases, including rheumatoid arthritis (RA) and cancer. This makes PAD4 ...

more

Effects of microhydration on the characteristics of cation–phenol complexes

02-Nov-2012 | Alba Campo-Cacharrón, Enrique M. Cabaleiro-Lago, Jesús Rodríguez-Otero, Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 2012

The properties of complexes formed by phenol and K+, Na+, Li+ and Mg2+ in the presence of up to four water molecules have been studied by means of computational methods. The interaction becomes stronger as the size of the cation decreases, showing almost no preference between coordinating to the ...

more

Page 1 From 50
Subscribe to e-mail updates relating to your search

You will receive via e-mail the latest search results matching your search criteria. This service is free of charge and can be cancelled at any time.

Your browser is not current. Microsoft Internet Explorer 6.0 does not support some functions on Chemie.DE