[{"data":1,"prerenderedAt":-1},["ShallowReactive",2],{"skill:01M6H98SBTWN0GNC1Y1DX8ZP5M":3,"skill-same:01M6H98SBTWN0GNC1Y1DX8ZP5M":56},{"skillNo":4,"name":5,"nameZh":6,"description":7,"descriptionZh":6,"repositoryFullName":8,"ownerLogin":9,"ownerAvatarUrl":10,"ownerAccountNo":11,"ownerDisplayName":12,"repositoryNo":13,"starsCount":14,"licenseSpdxId":15,"licenseFileUrl":6,"sourceHtmlUrl":16,"categories":17,"keywords":18,"publishedAt":26,"linkOnly":27,"markdownContent":28,"markdownBody":29,"frontMatter":30,"refName":34,"commitSha":35,"skillDirectory":36,"forksCount":14,"repositoryHtmlUrl":37,"repositoryHomepageUrl":6,"ownerHtmlUrl":38,"ownerBlogUrl":39,"ownerDescription":40,"updatedAt":41,"install":42,"resources":55},"01M6H98SBTWN0GNC1Y1DX8ZP5M","computational-chemistry",null,"Computer simulation of chemical systems","NeuralBlitz\u002FMito","NeuralBlitz","https:\u002F\u002Favatars.githubusercontent.com\u002Fu\u002F79354388?v=4","01M6H8T2TFH477HRS0KTSTKR2E","David 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When studying protein-ligand binding\n- When calculating thermodynamic properties\n\n## Key Concepts\n\n### Quantum Chemistry Methods\n\n**Ab Initio Methods**\n- Hartree-Fock (HF)\n- Configuration Interaction (CI)\n- Coupled Cluster (CCSD, CCSD(T))\n- Density Functional Theory (DFT)\n\n**Basis Sets**\n- STO-3G, 6-31G, 6-311G: Split-valence\n- cc-pVDZ, cc-pVTZ: Correlation-consistent\n- aug-cc-pVTZ: Augmented for anions\n\n### Molecular Dynamics\n\n```python\n# Example: Velocity Verlet integration\ndef velocity_verlet(r, v, a, dt, potential_fn):\n    \"\"\"Integrate Newton's equations of motion.\"\"\"\n    # Half-step velocity update\n    v_half = v + 0.5 * a * dt\n    \n    # Full position update\n    r_new = r + v_half * dt\n    \n    # Calculate new forces\n    a_new = -grad(potential_fn, r_new) \u002F mass\n    \n    # Full velocity update\n    v_new = v_half + 0.5 * a_new * dt\n    \n    return r_new, v_new, a_new\n```\n\n### Force Fields\n\n- AMBER: Proteins, nucleic acids\n- CHARMM: General biomolecules\n- OPLS: Liquids, proteins\n- UFF: Periodic materials\n- ReaxFF: Reactive dynamics\n","## What I do\n\n- Perform quantum chemical calculations\n- Run molecular dynamics simulations\n- Calculate molecular properties\n- Optimize chemical structures\n- Predict reaction mechanisms\n- Analyze protein-ligand interactions\n\n## When to use me\n\n- When calculating molecular orbitals and properties\n- When simulating molecular dynamics\n- When optimizing molecular structures\n- When predicting reaction barriers\n- When studying protein-ligand binding\n- When calculating thermodynamic properties\n\n## Key Concepts\n\n### Quantum Chemistry Methods\n\n**Ab Initio Methods**\n- Hartree-Fock (HF)\n- Configuration Interaction (CI)\n- Coupled Cluster (CCSD, CCSD(T))\n- Density Functional Theory (DFT)\n\n**Basis Sets**\n- STO-3G, 6-31G, 6-311G: Split-valence\n- cc-pVDZ, cc-pVTZ: Correlation-consistent\n- aug-cc-pVTZ: Augmented for anions\n\n### Molecular Dynamics\n\n```python\n# Example: Velocity Verlet integration\ndef velocity_verlet(r, v, a, dt, potential_fn):\n    \"\"\"Integrate Newton's equations of motion.\"\"\"\n    # Half-step velocity update\n    v_half = v + 0.5 * a * dt\n    \n    # Full position update\n    r_new = r + v_half * dt\n    \n    # Calculate new forces\n    a_new = -grad(potential_fn, r_new) \u002F mass\n    \n    # Full velocity update\n    v_new = v_half + 0.5 * a_new * dt\n    \n    return r_new, v_new, a_new\n```\n\n### Force Fields\n\n- AMBER: Proteins, nucleic acids\n- CHARMM: General biomolecules\n- OPLS: Liquids, proteins\n- UFF: Periodic materials\n- ReaxFF: Reactive dynamics\n",{"name":5,"license":15,"metadata":31,"description":7,"compatibility":23},{"audience":32,"category":33},"computational chemists, researchers, 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