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The Journal of Physical Chemistry. B|September 19, 2014
Simulating the catalytic effect of a designed mononuclear zinc metalloenzyme that catalyzes the hydrolysis of phosphate triestersManoj Kumar Singh, Zhen T Chu, Arieh Warshel
Proteins|November 5, 2015
Refining the treatment of membrane proteins by coarse-grained modelsIgor Vorobyov, Ilsoo Kim, Zhen T Chu, et al.
The Journal of Physical Chemistry. B|April 17, 2008
Accelerating QM/MM free energy calculations: representing the surroundings by an updated mean charge distributionEdina Rosta, Maciej Haranczyk, Zhen T Chu, et al.
The Journal of Organic Chemistry|September 10, 2010
On catalytic preorganization in oxyanion holes: highlighting the problems with the gas-phase modeling of oxyanion holes and illustrating the need for complete enzyme modelsShina C L Kamerlin, Zhen T Chu, A Warshel
The Journal of Physical Chemistry. B|March 25, 2016
Path Integral Simulation of the H/D Kinetic Isotope Effect in Monoamine Oxidase B Catalyzed Decomposition of DopamineJanez Mavri, Ricardo A Matute, Zhen T Chu, et al.
Proceedings of the National Academy of Sciences of the United States of America|September 11, 2010
Exploring challenges in rational enzyme design by simulating the catalysis in artificial kemp eliminaseMaria P Frushicheva, Jie Cao, Zhen T Chu, et al.
Proteins|November 13, 2014
Methyltransferases do not work by compression, cratic, or desolvation effects, but by electrostatic preorganizationJeronimo Lameira, Ram Prasad Bora, Zhen T Chu, et al.
Biochemistry|February 7, 2007
Electrostatic contributions to binding of transition state analogues can be very different from the corresponding contributions to catalysis: phenolates binding to the oxyanion hole of ketosteroid isomeraseArieh Warshel, Pankaz K Sharma, Zhen T Chu, et al.
ACS Catalysis|September 11, 2025
Mechanistic Insights into Nitrile and Alkyne Covalent Inhibitors of the SARS-CoV-2 Main ProteaseAshim Nandi, Mojgan Asadi, Aoxuan Zhang, et al.
Proceedings of the National Academy of Sciences of the United States of America|May 23, 2007
A new paradigm for electrostatic catalysis of radical reactions in vitamin B12 enzymesPankaz K Sharma, Zhen T Chu, Mats H M Olsson, et al.
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