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Computational chemistry

SIRT6 Is a Positive Regulator of Aldose Reductase Expression in U937 and HeLa cells under Osmotic Stress: In Vitro and In Silico Insights

Ahmet Can Timucin, Huveyda Basaga

Involving High School Students in Computational Physics University Research: Theory Calculations of Toluene Adsorbed on Graphene

Jonas Ericsson, Teodor Husmark, [ ... ], Elsebeth Schröder

The Ramachandran Number: An Order Parameter for Protein Geometry

Ranjan V. Mannige, Joyjit Kundu, Stephen Whitelam

Immunologic Function and Molecular Insight of Recombinant Interleukin-18

Jirakrit Saetang, Aekkachai Puseenam, [ ... ], Varomyalin Tipmanee

Unveiling the Mechanism of Arginine Transport through AdiC with Molecular Dynamics Simulations: The Guiding Role of Aromatic Residues

Eva-Maria Krammer, Kassem Ghaddar, Bruno André, Martine Prévost

Insight on Mutation-Induced Resistance from Molecular Dynamics Simulations of the Native and Mutated CSF-1R and KIT

Priscila Da Silva Figueiredo Celestino Gomes, Isaure Chauvot De Beauchêne, [ ... ], Luba Tchertanov

Computational Study of the Binding Mechanism of Actin-Depolymerizing Factor 1 with Actin in Arabidopsis thaliana

Juan Du, Xue Wang, [ ... ], Xiao Jun Yao

Amyotrophic Lateral Sclerosis Type 20 - In Silico Analysis and Molecular Dynamics Simulation of hnRNPA1

Bruna Baumgarten Krebs, Joelma Freire De Mesquita

Common Internal Allosteric Network Links Anesthetic Binding Sites in a Pentameric Ligand-Gated Ion Channel

Thomas T. Joseph, Joshua S. Mincer

A Comprehensive Spectroscopic and Computational Investigation to Probe the Interaction of Antineoplastic Drug Nordihydroguaiaretic Acid with Serum Albumins

Saima Nusrat, Mohammad Khursheed Siddiqi, [ ... ], Rizwan Hasan Khan

Membrane Mediated Antimicrobial and Antitumor Activity of Cathelicidin 6: Structural Insights from Molecular Dynamics Simulation on Multi-Microsecond Scale

Bikash Ranjan Sahoo, Toshimichi Fujiwara

Axial Ligation and Redox Changes at the Cobalt Ion in Cobalamin Bound to Corrinoid Iron-Sulfur Protein (CoFeSP) or in Solution Characterized by XAS and DFT

Peer Schrapers, Stefan Mebs, [ ... ], Michael Haumann

Structural and Theoretical Investigation of Anhydrous 3,4,5-Triacetoxybenzoic Acid

Paulo S. Carvalho Jr., Leonardo R. Almeida, [ ... ], Hamilton B. Napolitano

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