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Gibbs free energy

Novel fungal metabolites as dual cholinesterase inhibitors: A computational approach for Alzheimer’s disease therapy

Md. Habib Ullah Masum, Syed Mohammad Lokman, [ ... ], Mst. Mitu Khatun

Computational insights on the hydride and proton transfer mechanisms of L-proline dehydrogenase

Ibrahim Yildiz

Molecular insights into the inhibitory potential of anthocyanidins on glucokinase regulatory protein

Christian Kenneth, Daru Seto Bagus Anugrah, Jeffry Julianus, Sendy Junedi

Elastic potentials as yield surfaces for isotropic materials

Jorge Castro

Study on the grain refinement mechanism of Mg-Al alloy based on carbon addition

Lifeng Sun, Zhongyu Gao, [ ... ], Xiaoou Cai

Lanthanum and abscisic acid coregulate chlorophyll production of seedling in switchgrass

Xueqing He, Pei You, Yunfu Sun

Intramolecular tautomerization of the quercetin molecule due to the proton transfer: QM computational study

Ol’ha O. Brovarets’, Dmytro M. Hovorun

Metal based donepezil analogues designed to inhibit human acetylcholinesterase for Alzheimer’s disease

Md. Junaid, Nazrul Islam, [ ... ], Mohammad A. Halim

Novel pathway for mutagenic tautomerization of classical А∙Т DNA base pairs via sequential proton transfer through quasi-orthogonal transition states: A QM/QTAIM investigation

Ol’ha O. Brovarets’, Kostiantyn S. Tsiupa, Dmytro M. Hovorun

Computational study on a puzzle in the biosynthetic pathway of anthocyanin: Why is an enzymatic oxidation/ reduction process required for a simple tautomerization?

Hajime Sato, Chao Wang, [ ... ], Masanobu Uchiyama

Mechanics, thermodynamics, and kinetics of ligand binding to biopolymers

Javier Jarillo, José A. Morín, [ ... ], Francisco J. Cao

How important is thermodynamics for identifying elementary flux modes?

Sabine Peres, Mario Jolicœur, [ ... ], Stefan Schuster

A Theoretical Study on the Antioxidant Activity of Piceatannol and Isorhapontigenin Scavenging Nitric Oxide and Nitrogen Dioxide Radicals

Yang Lu, AiHua Wang, Peng Shi, Hui Zhang

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