Literature DB >> 17091928

Modeling the kinetics of bimolecular reactions.

Antonio Fernandez-Ramos1, James A Miller, Stephen J Klippenstein, Donald G Truhlar.   

Abstract

Mesh：

Year:  2006        PMID： 17091928     DOI： 10.1021/cr050205w

Source DB:  PubMed          Journal:  Chem Rev        ISSN： 0009-2665            Impact factor:   60.622


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  26 in total

1.  Combined QM/MM and path integral simulations of kinetic isotope effects in the proton transfer reaction between nitroethane and acetate ion in water.

Authors:  Jiali Gao; Kin-Yiu Wong; Dan T Major
Journal:  J Comput Chem       Date:  2008-03       Impact factor: 3.376

Review 2.  CHARMM: the biomolecular simulation program.

Authors:  B R Brooks; C L Brooks; A D Mackerell; L Nilsson; R J Petrella; B Roux; Y Won; G Archontis; C Bartels; S Boresch; A Caflisch; L Caves; Q Cui; A R Dinner; M Feig; S Fischer; J Gao; M Hodoscek; W Im; K Kuczera; T Lazaridis; J Ma; V Ovchinnikov; E Paci; R W Pastor; C B Post; J Z Pu; M Schaefer; B Tidor; R M Venable; H L Woodcock; X Wu; W Yang; D M York; M Karplus
Journal:  J Comput Chem       Date:  2009-07-30       Impact factor: 3.376

3.  Differential quantum tunneling contributions in nitroalkane oxidase catalyzed and the uncatalyzed proton transfer reaction.

Authors:  Dan T Major; Annie Heroux; Allen M Orville; Michael P Valley; Paul F Fitzpatrick; Jiali Gao
Journal:  Proc Natl Acad Sci U S A       Date:  2009-11-19       Impact factor: 11.205

4.  Direct quantification of the attempt frequency determining the mechanical unfolding of ubiquitin protein.

Authors:  Ionel Popa; Julio M Fernández; Sergi Garcia-Manyes
Journal:  J Biol Chem       Date:  2011-07-16       Impact factor: 5.157

5.  GPU Assisted Simulation Study of Ion-Ion Reactions within Quadrupole Ion Traps.

Authors:  Dan Guo; Muyi He; Yuzhuo Wang; Xingchuang Xiong; Xiang Fang; Wei Xu
Journal:  J Am Soc Mass Spectrom       Date:  2015-04-14       Impact factor: 3.109

6.  Enzymatic Kinetic Isotope Effects from Path-Integral Free Energy Perturbation Theory.

Authors:  J Gao
Journal:  Methods Enzymol       Date:  2016-07-22       Impact factor: 1.600

7.  A Pilot Study of Ion - Molecule Reactions at Temperatures Relevant to the Atmosphere of Titan.

Authors:  Illia Zymak; Ján Žabka; Miroslav Polášek; Patrik Španěl; David Smith
Journal:  Orig Life Evol Biosph       Date:  2016-04-23       Impact factor: 1.950

8.  Theoretical analysis of kinetic isotope effects on proton transfer reactions between substituted alpha-methoxystyrenes and substituted acetic acids.

Authors:  Kin-Yiu Wong; John P Richard; Jiali Gao
Journal:  J Am Chem Soc       Date:  2009-10-07       Impact factor: 15.419

9.  Thermochemical and kinetics studies of the CH3SH+S (3P) hydrogen abstraction and insertion reactions.

Authors:  Daniely V V Cardoso; Leonardo A Cunha; Rene F K Spada; Luiz F A Ferrão; Orlando Roberto-Neto; Francisco B C Machado
Journal:  J Mol Model       Date:  2014-09-10       Impact factor: 1.810

10.  Direct dynamics simulations of the hydrogen abstraction reaction Cl + CF₃CF₂CH₂OH.

Authors:  Ang-Yang Yu; Hong-Xing Zhang
Journal:  J Mol Model       Date:  2013-08-14       Impact factor: 1.810
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