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Hire Dr. Daniel Alejandro O.

United States

USD 40 /hr

Molecular simulation and quantum chemistry expert for biotech: MD, DFT, and electrostatics of biomolecular systems

Profile Summary

I am a computational scientist with over ten years of experience simulating how molecules and materials behave, and I now work with biotech companies that need reliable modeling to support their R&D decisions. On the biomolecular side, I have run molecular dynamics simulations of the dengue virus E-dimer to understand its structural behavior, and I have modeled how proteins and RNA assemble into condensates in the zebrafish embryo, in collaboration with a genetics laboratory at the University of Wisconsin–Madison. This work relies on GROMACS and on coarse-grained and continuum models of charged, interacting systems. On the quantum chemistry side, I run DFT calculations with ORCA and Quantum ESPRESSO for client projects, including setting up inputs, checking convergence, and interpreting results. My core strength is electrostatics and self-assembly: I have simulated charged particles in confined and polarizable environments using molecular dynamics, Brownian dynamics, Monte Carlo, and boundary-integral methods, and I am developing an accelerated solver for this problem. I have also modeled polymer thin films and industrial processes such as foaming for an industrial partner, so I am comfortable translating a practical question into a well-posed computational study. I write my own analysis code in Python, C++, and Fortran, and I deliver clear reports with the methods, assumptions, and limitations explained in plain language. I can help with: molecular dynamics setup and analysis, DFT calculations and benchmarking, simulation workflow design, interpreting computational results, and technical review of modeling work. Background: Ph.D. candidate in Materials Science and Technology (Universidad Nacional de Colombia); M.Sc. in Materials & Processes (Summa Cum Laude); university instructor in numerical methods and physical simulation; research collaborations with Northwestern University, the University of Chicago, and the University of Wisconsin–Madison.

Subject Matter Expertise

• ★ Materials Science & Engineering
• ★ Molecular Engineering
• ★ Computational Chemistry
• ☆ Physical Chemistry
• ☆ Chemoinformatics
• ☆ Fluid Dynamics
• ☆ Statistical Mechanics
• ☆ Thermodynamics
• ☆ Quantum Mechanics
• ☆ Computational Physics
• ☆ Applied Physics
• ☆ Microfluidics
• ☆ Applied Mathematics
• ☆ Stochastic Processes

Services

• Writing
• Research
• Consulting
• Data & AI
• Product Development

Writing Technical Writing

Research Scientific and Technical Research, Systematic Literature Review

Consulting Scientific and Technical Consulting

Data & AI Data Processing

Product Development Formulation, Concept Development

Work Experience

Honorary Fellow

University of Wisconsin-Madison

August 2025 - Present

Ph.D Student

Universidad Nacional de Colombia

August 2023 - Present

Education

Ph.D, Materials Science and Engineering

Universidad Nacional de Colombia

August 2023 - Present

MSc Materials Science (Departamento de Materiales y Nanotecnología)

Universidad Nacional de Colombia

August 2014 - November 2017

BS Mechanical Engineering (Departamento de Ingeniería Mecánica)

Universidad Nacional de Colombia

February 2007 - May 2014

Certifications

• Certification details not provided.

Publications

JOURNAL ARTICLE

Juan D. Ospina-Correa, Daniel A. Olaya-Muñoz, Stiven Villada-Gil, José A. Martínez-González, Julio C. Armas-Pérez, Juan P. Hernández-Ortíz (2026). Grain-boundary complexity in structural materials: a critical taxonomy of multiscale simulation strategies for mechanical behavior prediction . Materials Today Communications.

Nora Catalina Restrepo-Zapata, Daniel Alejandro Olaya-Muñoz, Tim Andreas Osswald, Juan Pablo Hernandez-Ortiz (2025). Optimizing elastomeric foam extrusion with a chemo-rheologically informed multi-scale computational approach . Mechanics of Materials.

Stiven Villada-Gil, Monirosadat Sadati, Juan D. Ospina-Correa, Daniel A. Olaya-Muñoz, Juan P. Hernández-Ortiz, José A. Martínez-González (2024). Geometrical impacts of platonic particles on nematic liquid crystal dynamics . Soft Matter.

Villada-Gil, S., Sadati, M., Ospina-Correa, J.D., Olaya-Muñoz, D.A., Hernández-Ortiz, J.P., Martínez-González, J.A.(2024). Geometrical impacts of platonic particles on nematic liquid crystal dynamics . Soft Matter. 20. (45). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 8968-8975.

Geometrically driven aggregation of unsymmetrical dielectric particles <head> <META HTTP-EQUIV="Refresh" CONTENT="0;URL=/servlet/useragent"> </head> . The Journal of Chemical Physics.

Olaya-Mu&#241;oz, D.A., Hern&#225;ndez-Ortiz, J.P., Olvera De La Cruz, M.(2022). Geometrically driven aggregation of unsymmetrical dielectric particles . Journal of Chemical Physics. 157. (20).

Juan D. Ospina-Correa, Daniel A. Olaya-Mu&#241;oz, Juan J. Toro-Castrill&#243;n, Alejandro Toro, Abelardo Ram&#237;rez-Hern&#225;ndez, Juan P. Hern&#225;ndez-Ort&#237;z(2021). Grain polydispersity and coherent crystal reorientations are features to foster stress hotspots in polycrystalline alloys under load . Science Advances. 7. (15). American Association for the Advancement of Science ({AAAS})

Ospina-Correa, J.D., Olaya-Mu&#241;oz, D.A., Toro-Castrill&#243;n, J.J., Toro, A., Ram&#237;rez-Hern&#225;ndez, A., Hern&#225;ndez-Ort&#237;z, J.P.(2021). Grain polydispersity and coherent crystal reorientations are features to foster stress hotspots in polycrystalline alloys under load . Science Advances. 7. (15).

Olaya-Muñoz, Daniel A. and Nealey, Paul F. and Hernández-Ortiz, Juan P.(2018). Leveling of Polymer Grating Structures upon Heating: Dimension Dependence on the Nanoscale and the Effect of Antiplasticizers . ACS Applied Materials & Interfaces. 10. (32). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 27432-27443.

Olaya-Munoz, D.A., Nealey, P.F., Hern&#225;ndez-Ortiz, J.P.(2018). Leveling of Polymer Grating Structures upon Heating: Dimension Dependence on the Nanoscale and the Effect of Antiplasticizers . ACS Applied Materials and Interfaces. 10. (32). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 27432-27443.

CONFERENCE PAPER

Restrepo-Zapata, N.C. and Olaya-Muñoz, D.A. and Hernández-Ortiz, J.P.(2016). Modeling and simulation of the foaming process in elastomers . Annual Technical Conference - ANTEC, Conference Proceedings. Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 1528-1535.

Restrepo-Zapata, N.C., Olaya-Mu&#241;oz, D.A., Hern&#225;ndez-Ortiz, J.P.(2016). Modeling and simulation of the foaming process in elastomers . Annual Technical Conference - ANTEC, Conference Proceedings. Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 1528-1535.