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Journal of Computational Chemistry|June 12, 2012
nMoldyn 3: using task farming for a parallel spectroscopy-oriented analysis of molecular dynamics simulationsKonrad Hinsen, Eric Pellegrini, Sławomir Stachura, et al.
The Journal of Physical Chemistry. B|December 28, 2016
Catalytic Mechanism of Peptidoglycan Deacetylase: A Computational StudyNicholus Bhattacharjee, Mikolaj Feliks, Md Munan Shaik, et al.
Proteins|November 22, 2014
Multiple proton relay routes in the reaction mechanism of RNAP II: assessing the effect of structural modelRui Zhang, Anirban Bhattacharjee, Martin J Field, et al.
The Journal of Physical Chemistry. A|February 17, 2012
Comparative DFT study to determine if α-oxoaldehydes are precursors for pentosidine formationRasoul Nasiri, Martin J Field, Mansour Zahedi, et al.
The Journal of Physical Chemistry. A|October 6, 2011
Cross-linking mechanisms of arginine and lysine with α,β-dicarbonyl compounds in aqueous solutionRasoul Nasiri, Martin J Field, Mansour Zahedi, et al.
Journal of the American Chemical Society|February 24, 2005
A quantum chemical study of the reaction mechanism of acetyl-coenzyme a synthasePatricia Amara, Anne Volbeda, Juan Carlos Fontecilla-Camps, et al.
Physical Chemistry Chemical Physics : PCCP|December 11, 2012
Computational 17O-NMR spectroscopy of organic acids and peracids: comparison of solvation modelsAlberto Baggioli, Orlando Crescenzi, Martin J Field, et al.
Israel Journal of Chemistry|February 2, 2018
QM/MM through the 1990s: The First Twenty Years of Method Development and ApplicationsMeiyi Liu, Yingjie Wang, Yakun Chen, et al.
Dalton Transactions (Cambridge, England : 2003)|March 12, 2010
Mechanism of hydrogen evolution catalyzed by NiFe hydrogenases: insights from a Ni-Ru model compoundLoredana Vaccaro, Vincent Artero, Sigolène Canaguier, et al.
Proteins|December 19, 2013
Characterization of the divalent metal binding site of bacterial polysaccharide deacetylase using crystallography and quantum chemical calculationsMd Munan Shaik, Nicholus Bhattacharjee, Anirban Bhattacharjee, et al.
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