Literature DB >> 12214320

CHIMERA: a software tool for reaction rate calculations and kinetics and thermodynamics analysis.

Konstantin P Novoselov1, Denis B Shirabaikin, Stanislav Ya Umanskii, Alexander S Vladimirov, Airat Kh Minushev, Anatoli A Korkin.   

Abstract

This article presents and overviews the CHIMERA program package, which provides a user-friendly graphical interface between quantum chemistry and chemical kinetics programs. CHIMERA facilitates calculations of rate constants for gas-phase reactions using transition state and Rice-Ramsperger-Kassel-Marcus theories. The program includes computational modules for simulation of gas-phase kinetics using simplified reactor models and for computation of chemical equilibria. The review includes a description of the theory implemented in the code, the program description, the general strategy of calculations using CHIMERA, and illustrative examples of the program application. Copyright 2002 Wiley Periodicals, Inc.

Entities:  

Year:  2002        PMID： 12214320     DOI： 10.1002/jcc.10105

Source DB:  PubMed          Journal:  J Comput Chem        ISSN： 0192-8651            Impact factor:   3.376


  5 in total

1.  The cAMP binding domain: an ancient signaling module.

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Journal:  Proc Natl Acad Sci U S A       Date:  2004-12-23       Impact factor: 11.205

2.  Computational evidence for nitro derivatives of quinoline and quinoline N-oxide as low-cost alternative for the treatment of SARS-CoV-2 infection.

Authors:  Letícia C Assis; Alexandre A de Castro; João P A de Jesus; Eugenie Nepovimova; Kamil Kuca; Teodorico C Ramalho; Felipe A La Porta
Journal:  Sci Rep       Date:  2021-03-18       Impact factor: 4.379

3.  Theoretical insights into the effect of halogenated substituent on the electronic structure and spectroscopic properties of the favipiravir tautomeric forms and its implications for the treatment of COVID-19.

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Journal:  RSC Adv       Date:  2021-11-01       Impact factor: 4.036

4.  Remediation of the protein data bank archive.

Authors:  Kim Henrick; Zukang Feng; Wolfgang F Bluhm; Dimitris Dimitropoulos; Jurgen F Doreleijers; Shuchismita Dutta; Judith L Flippen-Anderson; John Ionides; Chisa Kamada; Eugene Krissinel; Catherine L Lawson; John L Markley; Haruki Nakamura; Richard Newman; Yukiko Shimizu; Jawahar Swaminathan; Sameer Velankar; Jeramia Ory; Eldon L Ulrich; Wim Vranken; John Westbrook; Reiko Yamashita; Huanwang Yang; Jasmine Young; Muhammed Yousufuddin; Helen M Berman
Journal:  Nucleic Acids Res       Date:  2007-12-11       Impact factor: 16.971

5.  In silico data analyses of the hotspot mutations of CHM gene in choroideremia disease.

Authors:  Saber Imani; Iqra Ijaz; Marzieh Dehghan Shasaltaneh; Shangyi Fu; Jingliang Cheng; Junjiang Fu
Journal:  Data Brief       Date:  2018-04-12
  5 in total

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