MP2, density functional theory, and semi-empirical calculations of the interaction energies between a series of statin-drug-like molecules and the HMG-CoA reductase active site

Utkov, Hunter; Price, Allison; Cafiero, Mauricio

doi:10.1016/j.comptc.2011.04.013

Cited by 4 publications

(1 citation statement)

References 22 publications

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“…Both de Oliveira and Gao left the consortium and Clifford Padgett ( Armstrong Atlantic State University , biochemistry) and Adam Van Wynsberghe ( Hamilton , biochemistry) were invited into the consortium in the second year of the grant. MERCURY faculty published 62 publications during the third MRI grant period, [ 97–158 ] that is, an average of 1.7 papers published per investigator per year, a rate 3.4 times the average rate at PUIs. [ 46 ] The Shields lab's papers on water clusters have been cited over 150 and 190 times, [ 131,143 ] and their review article on p K a calculations has been cited over 130 times.…”

Section: Research Accomplishments (Intellectual Merit) and Transformamentioning

confidence: 99%

Twenty years of exceptional success: The molecular education and research consortium in undergraduate computational chemistry (MERCURY)

Shields

2020

Int J of Quantum Chemistry

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The molecular education and research consortium in undergraduate computational chemistry (MERCURY) consortium, established in 2000, has contributed greatly to the scientific development of faculty and undergraduates. The MERCURY faculty peer-reviewed publication rate from 2001 to 2019 of 1.7 papers/faculty/year is 3.4 times the rate of the physical science faculty at primarily undergraduate institutions. We have worked with over 1000 students on research projects since 2001, and 75% of our undergraduate research students have been under-represented in chemistry, either female or students of color. Approximately half of our alumni attend graduate school for the purpose of obtaining advanced degrees in STEM fields, and two-thirds are female and/or students of color. We have had more than 1600 attendees at 18 MERCURY conferences, including 111 invited speakers, 61 of whom have been female and/or faculty of color. In this paper, the research accomplishments, transformational outcomes, and scientific productivity of the MERCURY faculty are highlighted.

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Section: Research Accomplishments (Intellectual Merit) and Transformamentioning

confidence: 99%

Twenty years of exceptional success: The molecular education and research consortium in undergraduate computational chemistry (MERCURY)

Shields

2020

Int J of Quantum Chemistry

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Density Functional Theory Calculations of Enzyme–Inhibitor Interactions in Medicinal Chemistry and Drug Design

Rozhenko

2014

Challenges and Advances in Computational Chemistry and Physics

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Effects of implicit solvent and relaxed amino acid side chains on the MP2 and DFT calculations of ligand–protein structure and electronic interaction energies of dopaminergic ligands in the SULT1A3 enzyme active site

Bigler

Peterson

Cafiero

2015

Computational and Theoretical Chemistry

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MP2, density functional theory, and semi-empirical calculations of the interaction energies between a series of statin-drug-like molecules and the HMG-CoA reductase active site

Cited by 4 publications

References 22 publications

Twenty years of exceptional success: The molecular education and research consortium in undergraduate computational chemistry (MERCURY)

Twenty years of exceptional success: The molecular education and research consortium in undergraduate computational chemistry (MERCURY)

Density Functional Theory Calculations of Enzyme–Inhibitor Interactions in Medicinal Chemistry and Drug Design

Effects of implicit solvent and relaxed amino acid side chains on the MP2 and DFT calculations of ligand–protein structure and electronic interaction energies of dopaminergic ligands in the SULT1A3 enzyme active site

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