Conference Presentations, group talks, and Posters:
https://github.com/xavierprat/Presentations
Publication lists:
http://scholar.google.com/citations?user=b0fbol0AAAAJ&hl=en
http://orcid.org/0000-0002-1380-6025
Authored Web materials for learning
- ChemEd X Data: http://chemdata.umr.umn.edu/chemedXdata/ (2012- Present. Under development)
- Physical and chemical data repository:
Prat-Resina, Xavier (2014): ChemEd X Data dataset. figshare. http://dx.doi.org/10.6084/m9.figshare.1121665 Retrieved 20:06, Jul 30, 2014 - ChemEd Data - API
- source https://github.com/xavierprat/chemEdData
- Live version: http://chemdata.r.umn.edu/chemEdData/api/tables.php
- LibreText embedding http://chemdata.r.umn.edu/chemEdData/LibreTexts/
- Physical and chemical data repository:
- Models 360: Temporarily moved to http://chemdata.r.umn.edu/models360/
Old site http://www.chemeddl.org/resources/models360/ (ChemEd DL project 2009-2010)- We wrote an API to query the molecular data:
- It was first described here ChemEd DL API: http://wiki.chemeddl.org/mediawiki/index.php/Development:ChemEdDLAPI (ChemEd DL project 2009
- If the server is down you can see examples in my blog http://xavieratumr.blogspot.com/2014/08/using-molecular-and-element-data-from.html
- The molecular data is also available in JSON format:
Prat-Resina, Xavier (2014): Models 360 dataset. figshare. http://dx.doi.org/10.6084/m9.figshare.1140328 Retrieved 17:25, Aug 15, 2014
- We wrote an API to query the molecular data:
- BoSCO: A Browser of Student and Course Objects (2013-2015)
- Source code: https://github.com/xavierprat/BoSCO
Peer-reviewed journal papers
- Camilo Febres-Molina, Xavier Prat-Resina, Gonzalo A Jaña.
Resveratrol glucosylation by GTF-SI from Streptococcus mutans: computational insights into a GH70 family enzyme.
Org. Biomol. Chem., 21, 9591-9602, 2023 - Camilo Febres-Molina, Leslie Sánchez, Xavier Prat-Resina, Gonzalo A Jaña.
Glucosylation mechanism of resveratrol through the mutant Q345F sucrose phosphorylase from the organism Bifidobacterium adolescentis: a computational study.
Org. Biomol. Chem., 20, 5270 - 5283, 2022 - Lorraine Dame, Bijaya Aryal, Aminul Huq, and Xavier Prat-Resina.
An interdisciplinary approach to connecting quantitative and science curricula and pedagogy in an undergraduate program.
PRIMUS (Problems, Resources, and Issues in Mathematics Undergraduate Studies) Special issue on Interdisciplinary Conversations.
PRIMUS,2019, VOL. 29, NO. 8, 851-880
- Xavier Prat-Resina
Using data-driven activities with ChemEd X Data to practice structure-property relationships in General Chemistry
Chemistry Teacher International. https://doi.org/10.1515/cti-2018-0010 , 2018
- Xavier Prat-Resina, Molly J. Dingel, and Robert L. Dunbar. Connecting Analytics and Curriculum Design: Process and Outcomes of Building a Tool to Browse Data Relevant to Course Designers. Experiments in Learning Innovation and Digital Technology. University of Minnesota Libraries Publishing Minneapolis, MN. ISBN: 978-1-946135-36-0, 2017
- Xavier Prat-Resina.
Models360 and ChemEd X Data: Web platforms to navigate, represent and interpret chemical data.
Educació Química EduQ, 22, 22-30, 2016
- Marcia D. Nichols, Aminul Huq, Bijaya Aryal, and Xavier Prat-Resina.
Conversations on Ethnicity, Adaptation, and Belonging.
In Hutchison, Charles B. Experiences of Immigrant Professors: Challenges, Cross-Cultural Differences, and Lessons for Success. Routledge, 2015. - Brandon Eklund and Xavier Prat-Resina
ChemEd X Data: Exposing Students to Open Scientific Data for Higher-Order Thinking and Self-Regulated Learning
J. Chem. Educ., 91(9), 1501-1504, 2014 - Robert L. Dunbar, Molly J. Dingel, Xavier Prat-Resina
Connecting Analytics and Curriculum Design:
Process and Outcomes of Building a Tool to Browse Data Relevant to Course Designers
J. of Learning Analytics. 3(1), 220-240, 2014 - Brandon P. Eklund, Joseph W. Inhofer, Jason D. Greenwood, Omar Mohamed, Peter L. Larsen, Xavier Prat-Resina
Students designing online games for active learning sessions in chemistry courses
Proceedings of EDULEARN14 Conference. 7th-9th July 2014, Barcelona, Spain
Abstract: ISBN: 978-84-617-0557-3 Full paper
- Gonzalo Jaña, Veronica Jimenez, Jordi Villà-Freixa, Xavier Prat-Resina, Eduardo Delgado, Joel Alderete
A QM/MM Study on the Last Two Steps of the Catalytic Cycle of Acetohydroxyacid Synthase
Computational and Theoretical Chemistry. 966 (1-3), 159-166, 2011
- Gonzalo Jaña, Verónica Jiménez, Jordi Villà-Freixa, Xavier Prat-Resina, Eduardo Delgado, Joel Alderete
Computational Study on the Carboligation Reaction of Acetohydroxyacid Synthase: New Approach on the Role of the HEThDP- Intermediate
Proteins, 78(7):1774-88, 2010
- Nilanjan Ghosh, Xavier Prat-Resina, M. R. Gunner and Qiang Cui
Microscopic pKa Analysis of Glu286 in Cytochrome c Oxidase (Rhodobacter sphaeroides): Toward a Calibrated Molecular Model
Biochemistry, 48 (11): 2468–2485, 2009
- D. Riccardi, P. Konig, H. Yu, X. Prat-Resina, M. Elstner, T. Frauenheim, Q. Cui
“Proton holes” in long-range proton transfers in solution and enzymes
J. Am. Chem. Soc, 128, 16302-16311, 2006
- Demian Riccardi, Partricia Schaefer, Yang Yang, Haibo Yu, Nilanjan Ghosh, Xavier Prat-Resina, Peter Koenig, Guohui Li, Dingguo Xu, Hua Guo, Marcus Elstner, Qiang Cui
Development of effective QM/MM methods for complex biological processes
J. Phys. Chem. B, 110 (13):6458-6469, 2006 Feature Article, (Cover)
- Xavier Prat-Resina, Angels González-Lafont, and José Maria Lluch.
Reaction Mechanism of the Mandelate Anion Racemization Catalyzed by Mandelate Racemase Enzyme: A QM/MM-Molecular Dynamics Free Energy Study
J.Phys.Chem.B, 109 (44): 21089-21101, 2005.
- Kwangho Nam, Xavier Prat-Resina, Mireia Garcia-Viloca, Lakshmi S. Devi-Kesavan, Jiali Gao.
Molecular Dynamics of an Enzymatic Nucleophilic Substitution in Haloalkane Dehalogenase.
J. Am. Chem. Soc., 126 (5):1369-1376, 2004.
- Xavier Prat-Resina, Josep Maria Bofill, Angels González-Lafont, and José Maria Lluch.
Geometry optimization and transition state search in enzymes: Different options in the micro-iterative method.
Int. J. Quant. Chem., 98 (4):367-377, 2004.
- Xavier Prat-Resina, Angels González-Lafont, and José Maria Lluch.
How important is the refinement of transition state structures in enzymatic reactions?
J. Mol. Struct. (Theochem), 632:297-307, 2003.
- Gérald Monard, Xavier Prat-Resina, Angels González-Lafont, and José Maria Lluch.
Determination of enzymatic reaction pathways using QM/MM methods.
Int. J. Quant. Chem. , 93:229-244, 2003.
- Xavier Prat-Resina, Mireia Garcia-Viloca, Angels González-Lafont, and José Maria Lluch.
On the modulation of the substrate activity for the racemization catalyzed by mandelate racemase enzyme. a qm/mm study.
Phys. Chem. Chem. Phys., 4:5365-5371, 2002.
- Xavier Prat-Resina, Mireia Garcia-Viloca, Gérald Monard, Angels González-Lafont, José Maria Lluch, Josep Maria Anglada, and Josep Maria Bofill.
The search for stationary points on a quantum mechanical/molecular mechanical potential-energy surface.
Theor. Chem. Acc., 107:147-153, 2002.
- Andrea Bottoni, Gian Pietro Miscione, Juan Novoa, and Xavier Prat-Resina.
DFT Computational Study of the Mechanism of Allyl Halides Carbonylation Catalyzed by Nickel Tetracarbonyl
J. Am. Chem. Soc., 125 (34):10412-10419, 2003.
- Fernando Bernardi, Andrea Bottoni, Marco Nicastro, Ivan Rossi, Juan Novoa, and Xavier Prat.
Theoretical study of the mechanism of carbonyl insertion reactions catalyzed by nickel complexes.
Organometallics, 19(11):2170-2178, 2000.