Literature DB >> 24283502

Chemical kinetics and mechanisms of complex systems: a perspective on recent theoretical advances.

Stephen J Klippenstein1, Vijay S Pande, Donald G Truhlar.   

Abstract

This Perspective presents a personal overview of the current status of the theory of chemical kinetics and mechanisms for complex processes. We attempt to assess the status of the field for reactions in the gas phase, at gas-solid interfaces, in liquid solutions, in enzymes, and for protein folding. Some unifying concepts such as potential energy surfaces, free energy, master equations, and reaction coordinates occur in more than one area. We hope this Perspective will be useful for highlighting recent advances and for identifying important areas for future research.

Year:  2014        PMID: 24283502     DOI: 10.1021/ja408723a

Source DB:  PubMed          Journal:  J Am Chem Soc        ISSN: 0002-7863            Impact factor:   15.419


  20 in total

1.  The influence of active site conformations on the hydride transfer step of the thymidylate synthase reaction mechanism.

Authors:  Katarzyna Swiderek; Amnon Kohen; Vicent Moliner
Journal:  Phys Chem Chem Phys       Date:  2015-12-14       Impact factor: 3.676

Review 2.  Transition state theory for enzyme kinetics.

Authors:  Donald G Truhlar
Journal:  Arch Biochem Biophys       Date:  2015-05-23       Impact factor: 4.013

3.  Kinetics of low-temperature transitions and a reaction rate theory from non-equilibrium distributions.

Authors:  Vincenzo Aquilanti; Nayara Dantas Coutinho; Valter Henrique Carvalho-Silva
Journal:  Philos Trans A Math Phys Eng Sci       Date:  2017-04-28       Impact factor: 4.226

4.  EPSP synthase flexibility is determinant to its function: computational molecular dynamics and metadynamics studies.

Authors:  Luís Fernando Saraiva Macedo Timmers; Antônio M S Neto; Rinaldo W Montalvão; Luiz A Basso; Diógenes S Santos; Osmar Norberto de Souza
Journal:  J Mol Model       Date:  2017-06-07       Impact factor: 1.810

5.  Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities.

Authors:  Konstantinos D Vogiatzis; Mikhail V Polynski; Justin K Kirkland; Jacob Townsend; Ali Hashemi; Chong Liu; Evgeny A Pidko
Journal:  Chem Rev       Date:  2018-10-30       Impact factor: 60.622

Review 6.  Applications of quantum mechanical/molecular mechanical methods to the chemical insertion step of DNA and RNA polymerization.

Authors:  Lalith Perera; William A Beard; Lee G Pedersen; Samuel H Wilson
Journal:  Adv Protein Chem Struct Biol       Date:  2014-11-07       Impact factor: 3.507

7.  Protein Conformational Landscapes and Catalysis. Influence of Active Site Conformations in the Reaction Catalyzed by L-Lactate Dehydrogenase.

Authors:  Katarzyna Świderek; Iñaki Tuñón; Sergio Martí; Vicent Moliner
Journal:  ACS Catal       Date:  2015-01-07       Impact factor: 13.084

Review 8.  Bottom-up Coarse-Graining: Principles and Perspectives.

Authors:  Jaehyeok Jin; Alexander J Pak; Aleksander E P Durumeric; Timothy D Loose; Gregory A Voth
Journal:  J Chem Theory Comput       Date:  2022-09-07       Impact factor: 6.578

9.  High-Pressure-Limit Rate Coefficients for HO2 Elimination Reactions of Hydroperoxyalkenylperoxy Radicals based on the Reaction Class Transition State Theory.

Authors:  XiaoHui Sun; ZhenYu Pei; ZeRong Li
Journal:  ACS Omega       Date:  2022-06-03

10.  Kinetics of protein-ligand unbinding: Predicting pathways, rates, and rate-limiting steps.

Authors:  Pratyush Tiwary; Vittorio Limongelli; Matteo Salvalaglio; Michele Parrinello
Journal:  Proc Natl Acad Sci U S A       Date:  2015-01-20       Impact factor: 11.205

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