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{

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  "name": "Computational Chemistry Research Template",

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  "slug": "computational-chemistry",

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  "version": "1.0.0",

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  "description": "Comprehensive LaTeX template for computational chemistry research featuring molecular dynamics simulations, quantum chemistry calculations, and drug discovery applications with embedded PythonTeX computations",

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  "category": "science",

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  "subcategory": "chemistry",

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  "tags": [

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    "computational-chemistry",

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    "molecular-dynamics",

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    "quantum-chemistry",

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    "drug-discovery",

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    "dft-calculations",

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    "homo-lumo",

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    "protein-structure",

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    "molecular-visualization",

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    "pythontex",

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    "gaussian",

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    "amber",

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    "gromacs",

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    "pymol",

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    "rdkit",

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    "reaction-pathways",

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    "solvation-energy",

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    "virtual-screening",

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    "admet",

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    "pharmacophore",

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    "transition-states",

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    "molecular-docking",

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    "structure-activity",

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    "orbital-analysis",

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    "force-fields",

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    "qm-mm",

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    "electronic-structure"

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  ],

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  "keywords": {

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    "primary": [

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      "computational chemistry latex template",

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      "molecular dynamics latex",

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      "quantum chemistry template",

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      "dft calculations latex"

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    ],

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    "secondary": [

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      "protein structure latex",

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      "drug discovery latex template",

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      "molecular visualization latex",

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      "gaussian output latex template"

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    ],

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    "long_tail": [

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      "pymol figures latex",

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      "rdkit chemistry latex",

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      "amber molecular dynamics latex",

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      "homo lumo latex template",

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      "reaction pathway latex",

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      "solvation energy latex"

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    ]

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  },

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  "features": [

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    "embedded-python-calculations",

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    "molecular-structure-visualization",

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    "quantum-chemistry-results",

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    "molecular-dynamics-analysis",

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    "drug-discovery-applications",

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    "protein-ligand-interactions",

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    "energy-landscape-plots",

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    "chemical-reaction-mechanisms",

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    "publication-quality-figures",

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    "reproducible-workflows",

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    "cocalc-optimized",

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    "timetravel-compatible",

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    "collaborative-editing",

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    "ai-assistant-ready"

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  ],

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  "author": {

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    "name": "CoCalc Scientific Templates",

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    "email": "[email protected]",

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    "url": "https://cocalc.com"

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  },

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  "license": "MIT",

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  "requirements": {

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    "latex_packages": [

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      "pythontex",

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      "chemfig",

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      "mhchem",

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      "siunitx",

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      "amsmath",

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      "graphicx",

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      "xcolor",

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      "booktabs",

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      "listings",

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      "subcaption",

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      "float",

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      "hyperref",

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      "cleveref",

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      "natbib"

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    ],

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    "python_packages": [

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      "numpy",

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      "matplotlib",

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      "scipy",

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      "seaborn",

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      "pandas",

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      "rdkit-pypi"

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    ],

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    "system_requirements": [

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      "shell-escape enabled",

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      "python3 interpreter",

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      "pdflatex compiler",

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      "pythontex executable"

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    ]

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  },

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  "compilation": {

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    "method": "pythontex",

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    "engine": "pdflatex",

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    "flags": ["-shell-escape", "-interaction=nonstopmode"],

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    "steps": [

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      "pdflatex -shell-escape main.tex",

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      "pythontex main.tex",

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      "pdflatex -shell-escape main.tex",

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      "pdflatex -shell-escape main.tex"

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    ],

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    "output": "main.pdf",

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    "build_time": "2-5 minutes"

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  },

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  "file_structure": {

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    "main": "main.tex",

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    "makefile": "Makefile",

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    "config": "latexmkrc",

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    "documentation": "README.md",

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    "assets": "assets/",

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    "code": "code/",

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    "build": "build/"

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  },

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  "generated_content": [

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    "homo_lumo_gaps.pdf",

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    "md_analysis.pdf",

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    "virtual_screening.pdf",

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    "protein_ligand_interactions.pdf",

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    "reaction_pathway.pdf",

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    "molecular_orbitals.pdf"

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  ],

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  "applications": [

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    "journal-articles",

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    "conference-presentations",

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    "thesis-chapters",

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    "research-proposals",

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    "lab-reports",

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    "computational-protocols",

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    "method-development",

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    "software-documentation"

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  ],

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  "research_areas": [

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    "theoretical-chemistry",

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    "computational-biochemistry",

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    "drug-design",

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    "materials-science",

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    "catalysis",

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    "spectroscopy",

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    "reaction-mechanisms",

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    "protein-engineering",

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    "molecular-recognition",

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    "chemical-informatics"

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  ],

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  "software_integration": [

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    "gaussian",

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    "amber",

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    "gromacs",

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    "namd",

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    "pymol",

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    "vmd",

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    "rdkit",

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    "openeye",

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    "schrodinger",

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    "cclib",

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    "ase",

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    "mdanalysis",

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    "prody",

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    "biopython"

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  ],

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  "cocalc_features": {

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    "timetravel": "automatic checkpoints after builds",

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    "collaboration": "real-time editing and comments",

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    "ai_integration": "context-aware suggestions",

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    "terminal_access": "python package installation",

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    "jupyter_compatible": "notebook-style calculations",

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    "file_management": "organized asset generation",

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    "preview": "live PDF compilation",

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    "sharing": "publication-ready outputs"

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  },

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  "seo_optimization": {

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    "title_variations": [

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      "Computational Chemistry LaTeX Template",

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      "Molecular Dynamics LaTeX Template",

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      "Quantum Chemistry Research Template",

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      "Drug Discovery LaTeX Template",

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      "DFT Calculations LaTeX Template"

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    ],

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    "meta_description": "Professional computational chemistry LaTeX template with embedded Python calculations for molecular dynamics, quantum chemistry, and drug discovery research. Optimized for CoCalc with reproducible workflows.",

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    "search_intent": [

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      "researchers seeking computational chemistry templates",

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      "graduate students writing chemistry theses",

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      "professors preparing lecture materials",

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      "scientists documenting computational protocols",

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      "journal authors formatting chemistry manuscripts"

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    ]

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  },

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  "educational_value": [

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    "demonstrates best practices in computational chemistry",

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    "teaches LaTeX integration with scientific computing",

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    "provides reproducible research examples",

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    "shows professional figure generation",

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    "illustrates proper scientific documentation"

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  ],

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  "created": "2024-09-27",

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  "last_updated": "2024-09-27",

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  "version_history": [

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    {

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      "version": "1.0.0",

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      "date": "2024-09-27",

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      "changes": "Initial release with full computational chemistry features"

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    }

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  ]

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}

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