Research
I use molecular simulation, electronic-structure methods, and scientific computing to study molecular structure, dynamics, interfaces, recognition, and spectroscopic behavior—and to build reproducible workflows around those calculations.
Research directions
Representative directions connect public case studies, software, and peer-reviewed work without exposing unpublished systems or collaborator-owned data.
01 · Soft materials & interfaces
I use atomistic modeling to examine solvation, structural change, interfacial organization, molecular contacts, hydration, orientation, and related trajectory-derived observables. The emphasis is on defining measurable quantities that connect molecular motion to an interpretable physical picture.
02 · Biomolecular modeling
My biomolecular work spans molecular recognition and conformational questions in nucleic-acid and membrane-protein systems. Representative published studies include TMPyP4 binding to a c-MYC G-quadruplex and an all-atom model of the human cardiac sodium channel in a lipid bilayer.
03 · Electronic structure & spectroscopy
I use quantum-chemical and post-processing workflows to connect electronic-structure calculations with chemically interpretable observables. Public examples include density-functional analysis of linamarin hydrolysis and the qctddft workflow for ensemble TDDFT, broadened spectra, state assignment, and representative-structure clustering.
Computational research infrastructure
Simulation and electronic-structure research depend on reliable analysis, automation, and execution environments. I treat those as part of the research method rather than as invisible support work.
Software
Python utilities, command-line interfaces, environment definitions, tests, and CI checks for recurring computational-chemistry tasks.
HPC & workflow execution
Batch-oriented processing, GPU-enabled molecular dynamics, staged AMBER workflows, and command-line pipelines designed for repeatable execution.
Selected publications
Representative publications are listed newest first. The complete citation record is available through Google Scholar and ORCID.
Interfacial and molecular analysis of saponin-rich extracts and pancreatic-lipase modulation.
Molecular-dynamics and free-energy analysis of TMPyP4 binding modes in a c-MYC G-quadruplex.
All-atom membrane-protein modeling of the human cardiac sodium channel in a lipid environment.
Density-functional analysis of linamarin hydrolysis mechanisms and derivative design.
Interdisciplinary materials study of metal-ion modification in lignocellulosic systems.
Computational target prediction, reverse docking, and pharmacokinetic/toxicity analysis of a fungal natural product.