Molecular thermodynamics of metabolism: quantum thermochemical calculations for key metabolites

Quantum Chemical Approach to Estimating the Thermodynamics of Metabolic Reactions

(2014) Adrian Jinich et al.   Scientific Reports

Pressure as an environmental parameter for microbial life — A review

(2013) Aude Picard et al.   BIOPHYSICAL CHEMISTRY

Modeling metabolic processes between molecular and systems biology

(2013) Tihamér Geyer   CURRENT OPINION IN STRUCTURAL BIOLOGY

Accurate Prediction of Enthalpies of Formation of Organic Azides by Combining G4 Theory Calculations with an Isodesmic Reaction Scheme

(2013) Olga V. Dorofeeva et al.   JOURNAL OF PHYSICAL CHEMISTRY A

How Sugars Pucker: Electronic Structure Calculations Map the Kinetic Landscape of Five Biologically Paramount Monosaccharides and Their Implications for Enzymatic Catalysis

(2013) Heather B. Mayes et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Gas-phase structures and thermochemistry of neutral histidine and its conjugated acid and base

(2013) Vanessa Riffet et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A Hierarchy of Methods for the Energetically Accurate Modeling of Isomerism in Monosaccharides

(2012) W. M. C. Sameera et al.   Journal of Chemical Theory and Computation

Fundamental Thermochemical Properties of Amino Acids: Gas-Phase and Aqueous Acidities and Gas-Phase Heats of Formation

(2012) Michele L. Stover et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The standard enthalpies of formation of proline stereoisomers

(2012) Iulia Contineanu et al.   THERMOCHIMICA ACTA

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Gas phase basicities of polyfunctional molecules. Part 3: Amino acids

(2011) Guy Bouchoux   MASS SPECTROMETRY REVIEWS

Assessment of Gaussian-4 theory for the computation of enthalpies of formation of large organic molecules

(2011) Olga V. Dorofeeva et al.   STRUCTURAL CHEMISTRY

Assessment of Gaussian-4 theory for energy barriers

(2010) Larry A. Curtiss et al.   CHEMICAL PHYSICS LETTERS

The calculation of thermodynamic properties of molecules

(2010) Veronique van Speybroeck et al.   CHEMICAL SOCIETY REVIEWS

Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries

(2010) I. M. Alecu et al.   Journal of Chemical Theory and Computation

The enthalpies of formation and sublimation of amino acids and peptides

(2010) E. V. Sagadeev et al.   Russian Journal of Physical Chemistry A

Experimental and Computational Study on the Molecular Energetics of 2-Pyrrolecarboxylic Acid and 1-Methyl-2-pyrrolecarboxylic Acid

(2009) Ana Filipa L. O. M. Santos et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A reevaluation of computed proton affinities for the common α-amino acids

(2009) Scott Gronert et al.   JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY

Empirical and ab initio calculations of thermochemical parameters of aminoacids: II. Diaminomonocarboxylic acids, hydroxyamino acids, thioamino acids, and heterocyclic amino(imino) acids

(2009) E. V. Sagadeev et al.   RUSSIAN JOURNAL OF GENERAL CHEMISTRY

Group Contribution Method for Thermodynamic Analysis of Complex Metabolic Networks

(2008) Matthew D. Jankowski et al.   BIOPHYSICAL JOURNAL

Revision of standard molar enthalpies of formation of glycine and l-alanine in the gaseous phase on the basis of theoretical calculations

(2008) Olga V. Dorofeeva et al.   JOURNAL OF CHEMICAL THERMODYNAMICS

Gas-Phase Protonation Thermochemistry of Adenosine

(2008) David Touboul et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS