Olaseni Sode
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View article: Exploring the anharmonic vibrational structure of carbon dioxide trimers
Exploring the anharmonic vibrational structure of carbon dioxide trimers Open
Our previously developed mbCO2 potential [O. Sode and J. N. Cherry, J. Comput. Chem. 38, 2763 (2017)] is used to describe the vibrational structure of the intermolecular motions of the CO2 trimers: barrel-shaped and cyclic trimers. Anharmo…
View article: Building capacity for undergraduate education and training in computational molecular science: A collaboration between the <scp>MERCURY</scp> consortium and the Molecular Sciences Software Institute
Building capacity for undergraduate education and training in computational molecular science: A collaboration between the <span>MERCURY</span> consortium and the Molecular Sciences Software Institute Open
The Molecular Sciences Software Institute (MolSSI) is an National Science Foundation (NSF) funded institute that focuses on improving software, education, and training in the computational molecular sciences. Through a collaboration with t…
View article: Understanding the anharmonic vibrational structure of the carbon dioxide dimer
Understanding the anharmonic vibrational structure of the carbon dioxide dimer Open
Understanding the vibrational structure of the CO2 system is important to confirm the potential energy surface and interactions in such van der Waals complexes. In this work, we use our previously developed mbCO2 potential function to expl…
View article: Simulating Protein Mediated Hydrolysis of ATP and Other Nucleoside Triphosphates by Combining QM/MM Molecular Dynamics with Advances in Metadynamics
Simulating Protein Mediated Hydrolysis of ATP and Other Nucleoside Triphosphates by Combining QM/MM Molecular Dynamics with Advances in Metadynamics Open
The protein mediated hydrolysis of nucleoside triphosphates such as ATP or GTP is one of the most important and challenging biochemical reactions in nature. The chemical environment (water structure, catalytic metal, and amino acid residue…