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Atom-Condensed Fukui Function in Condensed Phases and Biological Systems and Its Application to Enzymatic Fixation of Carbon Dioxide

scientific article published on 29 January 2020

Awakening the Sleeping Carboxylase Function of Enzymes: Engineering the Natural CO2-Binding Potential of Reductases

artículo científico publicado en 2019

Catalytic Reaction Mechanism in Native and Mutant Catechol- O-methyltransferase from the Adaptive String Method and Mean Reaction Force Analysis

scientific article published on 12 September 2018

Conformational Substrate Selection Contributes to the Enzymatic Catalytic Reaction Mechanism of Pin1.

artículo científico publicado en 2016

Conformational sampling and polarization of Asp26 in pKa calculations of thioredoxin

scientific article published on 01 March 2019

Electronic structure benchmark calculations of CO2 fixing elementary chemical steps in RuBisCO using the projector-based embedding approach

artículo científico publicado en 2020

Electronic structure benchmark calculations of inorganic and biochemical carboxylation reactions

artículo científico publicado en 2019

Hydration Free Energies in the FreeSolv Database Calculated with Polarized Iterative Hirshfeld Charges

scientific article published on 31 August 2018

IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files

artículo científico publicado en 2020

Information-Theoretic Approaches to Atoms-in-Molecules: Hirshfeld Family of Partitioning Schemes

artículo científico publicado en 2017

Partition coefficients of methylated DNA bases obtained from free energy calculations with molecular electron density derived atomic charges

artículo científico publicado en 2018

SAMPL6 Octanol-water partition coefficients from alchemical free energy calculations with MBIS atomic charges

artículo científico publicado en 2020

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