Third-generation biorefineries as the means to produce fuels and chemicals from CO2

Z Liu, K Wang, Y Chen, T Tan, J Nielsen - Nature Catalysis, 2020 - nature.com
Concerns regarding petroleum depletion and global climate change caused by greenhouse
gas emissions have spurred interest in renewable alternatives to fossil fuels. Third …

eQuilibrator 3.0: a database solution for thermodynamic constant estimation

ME Beber, MG Gollub, D Mozaffari… - Nucleic acids …, 2022 - academic.oup.com
Abstract eQuilibrator (equilibrator. weizmann. ac. il) is a database of biochemical equilibrium
constants and Gibbs free energies, originally designed as a web-based interface. While the …

Recent advances in constraint and machine learning-based metabolic modeling by leveraging stoichiometric balances, thermodynamic feasibility and kinetic law …

PF Suthers, CJ Foster, D Sarkar, L Wang… - Metabolic …, 2021 - Elsevier
Understanding the governing principles behind organisms' metabolism and growth
underpins their effective deployment as bioproduction chassis. A central objective of …

A chemically consistent graph architecture for massive reaction networks applied to solid-electrolyte interphase formation

SM Blau, HD Patel, EWC Spotte-Smith, X **e… - Chemical …, 2021 - pubs.rsc.org
Modeling reactivity with chemical reaction networks could yield fundamental mechanistic
understanding that would expedite the development of processes and technologies for …

A mixed quantum chemistry/machine learning approach for the fast and accurate prediction of biochemical redox potentials and its large-scale application to 315 000 …

A **ich, B Sanchez-Lengeling, H Ren… - ACS central …, 2019 - ACS Publications
A quantitative understanding of the thermodynamics of biochemical reactions is essential for
accurately modeling metabolism. The group contribution method (GCM) is one of the most …

Machine Learning Approach to Vertical Energy Gap in Redox Processes

R Sarangi, S Maity, A Acharya - Journal of Chemical Theory and …, 2024 - ACS Publications
A straightforward approach to calculating the free energy change (Δ G) and reorganization
energy of a redox process is linear response approximation (LRA). However, accurate …

[HTML][HTML] A computational protocol combining DFT and cheminformatics for prediction of pH-dependent redox potentials

RP Fornari, P de Silva - Molecules, 2021 - mdpi.com
Discovering new materials for energy storage requires reliable and efficient protocols for
predicting key properties of unknown compounds. In the context of the search for new …

Two for the price of one: Attacking the energetic-metabolic hub of mycobacteria to produce new chemotherapeutic agents

K Hards, C Adolph, LK Harold, MB McNeil… - Progress in biophysics …, 2020 - Elsevier
Cellular bioenergetics is an area showing promise for the development of new
antimicrobials, antimalarials and cancer therapy. Enzymes involved in central carbon …

Where do the electrons go? How numerous redox processes drive phytochemical diversity: Redox processes in phytochemistry

PJ Horn - Phytochemistry Reviews, 2021 - Springer
Plants produce structurally and functionally diverse metabolites that are key to many
physiological processes such as growth and development, reproduction, defense, and …

Quantum mechanical methods predict accurate thermodynamics of biochemical reactions

RP Joshi, A McNaughton, DG Thomas, CS Henry… - ACS …, 2021 - ACS Publications
Thermodynamics plays a crucial role in regulating the metabolic processes in all living
organisms. Accurate determination of biochemical and biophysical properties is important to …