1,354 research outputs found
Undergraduate women empowering women in computational chemistry: three perspectives
No full textThis is an accepted manuscript of an article published by Wiley in International Journal of Quantum Chemistry on 25/06/2020, available online: https://doi.org/10.1002/qua.26354
The accepted version of the publication may differ from the final published version.The undergraduate computational chemistry research group headed by Mauricio Cafiero at Rhodes College has a history of including, promoting, and supporting women in this predominantly male field. Alums of this research group from 2004 to 2019 include nine M.Ds, two science researchers, two Ph.D.s, one secondary teacher, two pharmacists, a physical therapist, two nurses, six current medical school students, and five current science graduate students. They have produced 18 peer‐reviewed publications with female undergraduate first authors and over 100 conference presentations, including 9 international conference presentations. While Professor Cafiero does all he can to support these students, he attributes the continuous success of the group in recruiting, retaining, and supporting these women to the students themselves. The students' success and visibility on campus helps to recruit new students. The heavy presence of women in this group provides a strong support system for women who may otherwise feel isolated in a male‐dominated field; and these support groups provide models and support for women to overcome common obstacles that women in science face. We will profile three recent graduates who will discuss how the above points affected them during their time in the research group and discuss their experience in the context of some literature on women in Science, Technology, Engineering and Mathematics.Published onlin
2010 URCAS Program
No full textBorn digital. Downloaded from the College website.
2010 URCAS Planning Committee
Lee Boulie
Prof. Sarah Boyle
Prof. Mauricio Cafiero
Prof. Sarah Estelle
Prof. Mistie Germek
Prof. Courtenay Harter
Prof. Jennifer Houghton
Prof. Michael Kirby
Prof. Elizabeth Lucia
Prof. Bernadette McNary-Zak
Stephanie Milazzo „12
Robert Seals
Karen Thomas
Prof. Katie White
Prof. Chris Wetzel
Anne Wilson „12
Prof. Ann Viano, chai
Dataset supporting the article 'Pairwise additivity and three-body contributions for Density Functional Theory-based protein-ligand binding energies'
No full textAll component data for calculating Density Functional Theory-based protein-ligand binding energies using three different approaches: the total energy, a sum of pairwise energies, and a sum of pairwise and three-body energies. Data is also presented comparing three types of basis set superposition error corrections: no-corrections, global corrections, and local corrections. Timings are also given for each type of correction. Finally, a selection of four-body energy terms is given as an example. All calculations performed using Gaussian 16. Raw data for manuscript 'Pairwise additivity and three-body contributions for Density Functional Theory-based protein-ligand binding energies' by Schulze and Cafiero
Mauricio Cafiero
No full textReceived from Communications in 2010. Scanned from a slide in 2012 by Ke Huang, Class of 201
Dataset for an ab initio study of the selectivity of dopamine and other ligands for various dopamine-related enzymes
No full textInteraction energy calculations between the ligands dopamine, L-DOPA, paracetamol, NAPQI, 3-hydroxyparacetamol, phenylalanine, tyrosine, DOPAL, DOPAC, 3-methoxytyramine and homovanilin with the active sites of the enzymes phenylalanine hydroxylase, tyrosine hydroxylase, DOPA decarboxylase, tyrosinase, COMT, MAO, ALDH, and SULT. These calculations performed with M062X/6-31G//M062X/6-311+G*. Also included are desolvation energy calculations for all ligands named here using M062X/cc-pvdz, as well as benchmark MP2 calculations of dopamine and paracetamol with the SULT active site. All calculations performed using Gaussian 16. Complete and raw data for manuscript 'Ab initio study of the selectivity of Dopamine, L-DOPA, Paracetamol and its metabolite NAPQI for various enzymes associated with biosynthesis and metabolism of Dopamine,' by Harle, Slater and Cafiero
Dataset supporting the article 'Evaluation of empirical-dispersion-corrected, range-separated, double hybrid, and Meta-GGA density functional theory methods for interactions important in catecholic ligand/protein binding'
No full text***This dataset has been withdrawn: An updated version of the dataset is available at https://doi.org/10.17864/1947.000532***
Complexation energies and structure descriptors for complexes of four catechols (catechol, dinitrocatechol, dopamine and DOPAC) with eight counter-molecules: Mg(EDA)2(H2O)^2+, Zn(EDA)2(H2O)^2+, methyl amine, methanol, benzene, indole, isobutane and methane thiol. Each complex is optimized and the complexation energy calculated with sixteen DFT methods (M062X, M06, MN15, MN12SX, SVWN, BLYP, B3LYP, CAM-B3LYP, B2PLYP, B97XD, wB97D, wPHEhPHE, LC-wHPBE, tHCTHhyb, LC-wPHE-D, and BMK) as well as HF, MP2 and CCSD, each with the cc-pVDZ basis set. All calculations performed using Gaussian 16. Raw data for manuscript 'Evaluation of empirical-dispersion-corrected, range-separated, double hybrid, and Meta-GGA density functional theory methods for interactions important in catecholic ligand/protein binding', by Harle and Cafiero
Dataset supporting the article 'Benchmark CCSD(T) and density functional theory calculations of biologically relevant catecholic systems'
No full textComplexation energies for complexes of four catechols (catechol, dinitrocatechol, dopamine and DOPAC) with eight counter-molecules: Mg(EDA)2(H2O)^2+,Zn(EDA)2(H2O)^2+, methyl amine, methanol, benzene, indole, isobutane and methane thiol. Each complex is optimized with the CCSD/cc-pVDZ method unless noted. The exceptions are optimized with MP2/cc-pVDZ. Approximate complete basis set (CBS) CCSD(T) complexation energies are calculated for each compound and serve as a reference. CBS MP2 and HF complexation energies are also calculated. These benchmark values are then compared against several series of DFT methods to evaluate the effects of exact exchange and empirical dispersion on the functional's ability to replicate the CCSD(T) energies. DFT methods evaluated include: SVWN, M06L, M06, M062X, M06-2X-D3, MN15, MN12SX, BLYP, B3LYP, CAM-B3LYP, CAM-B3LYP-D3, B97XD, wB97D, PBE, LC-wHPBE, HCTH, tHCTHhyb,and BMK. All calculations performed using Gaussian 16. Raw data for manuscript "Benchmark CCSD(T) and density functional theory calculations of biologically relevant catecholic systems.," by Harle and Cafiero
Reconstructing Beethoven: Mauricio Kagel’s Ludwig van
No full textThe subject of this dissertation is Ludwig van, Mauricio Kagel’s tribute to Beethoven on the occasion of the 200th anniversary of the latter’s birth, which consists of three separate, but closely related, versions: a film, a musical score and a recording. The main aim of this project is to analyse the performance problems that musicians have to face when realising the score Ludwig van, which is an entirely indeterminate collage of Beethoven’s music, and to suggest ways of tackling them. For this purpose, all three versions of the work are studied in this thesis. The film is examined in terms of the issues it raises concerning Beethoven’s reception and of the function of its music, which consists of unusual performances of Beethoven’s works. The score is analysed from the perspective of postmodern theory and 20th-century art movements, while the roles of the composer and the performer are discussed and redefined. The recording is studied as a sample of how Kagel himself chose to realise his own score. Finally, the difficulties I encountered in my own attempts to realise Ludwig van are discussed, and the ways in which I dealt with them are presented. The conclusion at which this dissertation arrives is that, in works of such indeterminacy as Ludwig van, the performers are required to step outside their conventional role and act partly as composers. Compared to works that are considered challenging to the performer in the conventional sense, of requiring technical virtuosity, this work presents a more fundamental challenge, which has to do with overcoming personal boundaries: it asks the performer not to execute a pre-composed work, but to create their own version of Ludwig van. Since very little has been written about Ludwig van by performers with an academic background, this thesis can offer valuable assistance to prospective performers of the work in their attempt to balance between the highly charged conceptual aspect of the composition and the practical need to achieve its successful performance
2018 URCAS Program
No full textAcknowledgements and Special Thanks
• Communications, URCAS program cover design and online abstract submissions
• Leah Ford, Office of Academic Affairs, Preparation of the URCAS program
• Catherine Weddig and Meaghan Pickles, Rhodes Student Associates for Fellowships,
App curatorsURCAS Planning Committee
• Mauricio Cafiero, Chair, Department of Chemistry, James H. Daughdrill Professor of
Natural Science, and Special Assistant to the Dean
• Dana Horgen, Assistant Professor, Department of Chemistry
• Laura Loth, Associate Professor, Department of Modern Languages and Literatures
• Jaqueline Oliveira, Assistant Professor, Department of Economics
• David Pike, Assistant Professor, Department of Biology
• Ryan Rasmussen, Assistant Professor, Department of Art & Art History
• Andrey Zagorchev, Assistant Professor, Department of Business
• Caroline Magee, Class of 2019
• AliReza Zaravar, Class of 201
Undergraduate Research and Creative Activity Symposium
No full textAcknowledgements and Special Thanks
• Robert Shatzer, Communications, URCAS program Cover Design
• Charlie Kenny, Communications, Design and preparation of the URCAS program
• Justin McGregor, Communications, Online Abstract Submissions
URCAS Planning Committee
• Mauricio Cafiero, Chair, Department of Chemistry, James H. Daughdrill Professor of Natural
Science, and Special Assistant to the Dean.
• Roberto de la Salud Bea, Assistant Professor, Department of Chemistry
• Carolyn Dishuck , Class of 2017
• Melody Durrett, Assistant Professor, Department of Biology
• Lori Garner, Associate Professor, Department of English
• Courtenay Harter, Associate Professor, Department of Music
• Phillip Kirlin, Assistant Professor, Department of Mathematics & Computer Science
• Clara Pascual-Argente, Assistant Professor, Department of Modern Languages & Literatures
• Calli Pinckney, Class of 2017
• Katie White, Associate Professor, Department of Psychology
• Charlotte Bray, Administrative Assistant, Office of Academic Affair
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