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<!DOCTYPE html>
<html lang="en">
<head>
<meta charset="UTF-8">
<meta name="viewport" content="width=device-width, initial-scale=1.0">
<title>Quantum Longevity Research — Bilingual EN/RO</title>
<style>
@import url('https://fonts.googleapis.com/css2?family=Inter:wght@300;400;500;600;700;800;900&family=JetBrains+Mono:wght@400;500&family=Playfair+Display:wght@400;600;700;800&display=swap');
:root {
--primary: #1a365d;
--primary-light: #2b6cb0;
--accent: #38a169;
--accent-light: #68d391;
--accent-warm: #ed8936;
--bg: #ffffff;
--bg-alt: #f7fafc;
--bg-card: #edf2f7;
--text: #1a202c;
--text-light: #4a5568;
--text-muted: #718096;
--border: #e2e8f0;
--shadow: 0 4px 6px -1px rgba(0,0,0,0.1), 0 2px 4px -1px rgba(0,0,0,0.06);
--shadow-lg: 0 10px 15px -3px rgba(0,0,0,0.1), 0 4px 6px -2px rgba(0,0,0,0.05);
--ro-flag: #002B7F;
--ro-yellow: #FCD116;
--ro-red: #CE1126;
}
* { margin: 0; padding: 0; box-sizing: border-box; }
body {
font-family: 'Inter', -apple-system, sans-serif;
color: var(--text);
background: var(--bg);
line-height: 1.7;
font-size: 10.5pt;
}
/* ── Print Styles ── */
@media print {
body { font-size: 9.5pt; line-height: 1.55; }
.page-break { page-break-before: always; }
.no-break { page-break-inside: avoid; }
.cover-page { page-break-after: always; }
section { page-break-inside: avoid; }
table { page-break-inside: avoid; }
.chart-container { page-break-inside: avoid; }
.pathway-card { page-break-inside: avoid; }
@page { margin: 1.8cm 1.5cm 2cm 1.5cm; size: A4; }
.no-print { display: none !important; }
nav { display: none !important; }
.hero-bg { background: var(--primary) !important; -webkit-print-color-adjust: exact; print-color-adjust: exact; }
.bar-fill { -webkit-print-color-adjust: exact; print-color-adjust: exact; }
.cluster-badge { -webkit-print-color-adjust: exact; print-color-adjust: exact; }
}
/* ── Cover Page ── */
.cover-page {
min-height: 100vh;
display: flex;
flex-direction: column;
justify-content: center;
align-items: center;
background: linear-gradient(135deg, #1a365d 0%, #2b6cb0 50%, #38a169 100%);
color: white;
text-align: center;
padding: 3rem 2rem;
position: relative;
overflow: hidden;
}
.cover-page::before {
content: '';
position: absolute;
top: -50%; left: -50%;
width: 200%; height: 200%;
background: radial-gradient(circle at 30% 40%, rgba(56,161,105,0.15) 0%, transparent 50%),
radial-gradient(circle at 70% 60%, rgba(99,179,237,0.1) 0%, transparent 50%);
animation: coverPulse 8s ease-in-out infinite;
}
@keyframes coverPulse {
0%, 100% { transform: scale(1); }
50% { transform: scale(1.05); }
}
.cover-title {
font-family: 'Playfair Display', serif;
font-size: 2.2rem;
font-weight: 800;
line-height: 1.2;
margin-bottom: 0.5rem;
position: relative;
z-index: 1;
}
.cover-subtitle {
font-size: 1.1rem;
font-weight: 300;
opacity: 0.9;
margin-bottom: 2rem;
position: relative;
z-index: 1;
}
.cover-ro {
font-size: 0.95rem;
font-style: italic;
opacity: 0.8;
margin-top: 0.3rem;
position: relative;
z-index: 1;
}
.cover-meta {
font-size: 0.85rem;
opacity: 0.7;
margin-top: 2rem;
position: relative;
z-index: 1;
line-height: 1.8;
}
.cover-badge {
display: inline-flex;
align-items: center;
gap: 0.5rem;
background: rgba(255,255,255,0.15);
border: 1px solid rgba(255,255,255,0.3);
border-radius: 2rem;
padding: 0.4rem 1.2rem;
margin: 0.3rem;
font-size: 0.8rem;
position: relative;
z-index: 1;
}
.molecule-icon {
width: 120px; height: 120px;
margin: 1.5rem auto;
position: relative; z-index: 1;
}
/* ── Main Content ── */
.content { max-width: 210mm; margin: 0 auto; padding: 0 1.5cm; }
/* ── Bilingual Section ── */
.bilingual { margin-bottom: 1.5rem; }
.lang-en { margin-bottom: 0.5rem; }
.lang-ro {
background: linear-gradient(90deg, rgba(0,43,127,0.04) 0%, rgba(206,17,38,0.04) 100%);
border-left: 3px solid var(--ro-flag);
padding: 0.6rem 0.8rem;
border-radius: 0 6px 6px 0;
font-style: italic;
color: var(--text-light);
font-size: 0.95em;
}
.lang-ro::before {
content: '🇷🇴 ';
font-style: normal;
}
/* ── Headings ── */
h1 {
font-family: 'Playfair Display', serif;
font-size: 1.6rem;
color: var(--primary);
margin: 2.5rem 0 0.5rem;
padding-bottom: 0.5rem;
border-bottom: 3px solid var(--accent);
line-height: 1.3;
}
h1 .ro-title {
display: block;
font-size: 0.85em;
color: var(--primary-light);
font-weight: 600;
}
h2 {
font-family: 'Playfair Display', serif;
font-size: 1.2rem;
color: var(--primary);
margin: 1.8rem 0 0.4rem;
padding-left: 0.8rem;
border-left: 4px solid var(--accent);
}
h2 .ro-title {
display: block;
font-size: 0.85em;
color: var(--text-muted);
font-weight: 400;
font-style: italic;
}
h3 {
font-size: 1rem;
font-weight: 700;
color: var(--primary-light);
margin: 1.2rem 0 0.3rem;
}
h3 .ro-title {
font-weight: 500;
color: var(--text-muted);
font-style: italic;
}
/* ── Tables ── */
table {
width: 100%;
border-collapse: collapse;
margin: 0.8rem 0 1.2rem;
font-size: 0.85rem;
box-shadow: var(--shadow);
border-radius: 8px;
overflow: hidden;
}
thead th {
background: var(--primary);
color: white;
font-weight: 600;
padding: 0.5rem 0.4rem;
text-align: left;
font-size: 0.78rem;
letter-spacing: 0.02em;
white-space: nowrap;
}
tbody td {
padding: 0.35rem 0.4rem;
border-bottom: 1px solid var(--border);
vertical-align: middle;
}
tbody tr:nth-child(even) { background: var(--bg-alt); }
tbody tr:hover { background: #ebf4ff; }
.num { text-align: right; font-family: 'JetBrains Mono', monospace; font-size: 0.82rem; }
.pass { color: var(--accent); font-weight: 600; }
.fail { color: #e53e3e; font-weight: 600; }
.rank-1 { background: linear-gradient(90deg, rgba(56,161,105,0.12), transparent) !important; }
.rank-2 { background: linear-gradient(90deg, rgba(43,108,176,0.08), transparent) !important; }
.rank-3 { background: linear-gradient(90deg, rgba(237,137,54,0.08), transparent) !important; }
/* ── Charts ── */
.chart-container {
background: var(--bg-alt);
border-radius: 12px;
padding: 1.2rem;
margin: 1rem 0 1.5rem;
box-shadow: var(--shadow);
}
.chart-title {
font-weight: 700;
font-size: 0.9rem;
color: var(--primary);
margin-bottom: 0.8rem;
text-align: center;
}
.chart-title .ro { font-weight: 400; color: var(--text-muted); font-style: italic; display: block; font-size: 0.85em; }
.bar-chart { display: flex; flex-direction: column; gap: 0.35rem; }
.bar-row { display: flex; align-items: center; gap: 0.4rem; }
.bar-label { width: 120px; font-size: 0.78rem; text-align: right; white-space: nowrap; overflow: hidden; text-overflow: ellipsis; color: var(--text-light); }
.bar-track { flex: 1; height: 22px; background: #e2e8f0; border-radius: 4px; overflow: hidden; position: relative; }
.bar-fill {
height: 100%;
border-radius: 4px;
display: flex;
align-items: center;
padding-left: 6px;
font-size: 0.72rem;
color: white;
font-weight: 600;
font-family: 'JetBrains Mono', monospace;
transition: width 0.6s ease;
min-width: 2rem;
}
.bar-value { font-size: 0.75rem; color: var(--text-muted); min-width: 55px; text-align: left; font-family: 'JetBrains Mono', monospace; }
.fill-a { background: linear-gradient(90deg, #2b6cb0, #38a169); }
.fill-b { background: linear-gradient(90deg, #e53e3e, #ed8936); }
.fill-c { background: linear-gradient(90deg, #805ad5, #6b46c1); }
.fill-accuracy { background: linear-gradient(90deg, #38a169, #68d391); }
.fill-gap { background: linear-gradient(90deg, #ed8936, #fbd38d); }
.fill-dipole { background: linear-gradient(90deg, #3182ce, #63b3ed); }
/* ── Cluster Diagram ── */
.cluster-grid {
display: grid;
grid-template-columns: 1fr 1fr 1fr;
gap: 0.8rem;
margin: 1rem 0;
}
.cluster-card {
border-radius: 10px;
padding: 0.8rem;
box-shadow: var(--shadow);
position: relative;
overflow: hidden;
}
.cluster-card::before {
content: '';
position: absolute;
top: 0; left: 0; right: 0;
height: 4px;
}
.cluster-a { background: linear-gradient(180deg, #ebf8ff, #fff); }
.cluster-a::before { background: linear-gradient(90deg, #2b6cb0, #38a169); }
.cluster-b { background: linear-gradient(180deg, #fff5f5, #fff); }
.cluster-b::before { background: linear-gradient(90deg, #e53e3e, #ed8936); }
.cluster-c { background: linear-gradient(180deg, #faf5ff, #fff); }
.cluster-c::before { background: linear-gradient(90deg, #805ad5, #d53f8c); }
.cluster-badge {
display: inline-block;
padding: 0.15rem 0.5rem;
border-radius: 1rem;
font-size: 0.7rem;
font-weight: 700;
color: white;
margin-bottom: 0.4rem;
}
.badge-a { background: #2b6cb0; }
.badge-b { background: #e53e3e; }
.badge-c { background: #805ad5; }
.cluster-name { font-weight: 700; font-size: 0.85rem; color: var(--primary); margin-bottom: 0.3rem; }
.cluster-name-ro { font-size: 0.75rem; color: var(--text-muted); font-style: italic; margin-bottom: 0.4rem; }
.cluster-compounds { list-style: none; font-size: 0.78rem; }
.cluster-compounds li { padding: 0.15rem 0; border-bottom: 1px solid rgba(0,0,0,0.05); }
.cluster-compounds li:last-child { border: none; }
.compound-rank { font-weight: 700; color: var(--accent); margin-right: 0.2rem; }
/* ── Pathway Cards ── */
.pathway-card {
background: white;
border-radius: 12px;
padding: 1rem 1.2rem;
margin: 0.8rem 0;
box-shadow: var(--shadow-lg);
border-top: 4px solid var(--accent);
page-break-inside: avoid;
}
.pathway-card.senolytic { border-top-color: #e53e3e; }
.pathway-card.metabolic { border-top-color: #805ad5; }
.pathway-header {
display: flex;
align-items: center;
gap: 0.6rem;
margin-bottom: 0.6rem;
}
.pathway-icon {
width: 36px; height: 36px;
border-radius: 8px;
display: flex;
align-items: center;
justify-content: center;
font-size: 1.2rem;
flex-shrink: 0;
}
.pathway-icon.autophagy { background: #ebf8ff; }
.pathway-icon.senolytic { background: #fff5f5; }
.pathway-icon.metabolic { background: #faf5ff; }
.pathway-name { font-weight: 700; font-size: 0.95rem; color: var(--primary); }
.pathway-name-ro { font-size: 0.8rem; color: var(--text-muted); font-style: italic; }
.ingredient-table {
width: 100%;
font-size: 0.8rem;
margin: 0.4rem 0;
}
.ingredient-table th {
background: var(--bg-alt);
color: var(--text);
font-weight: 600;
padding: 0.3rem 0.4rem;
border-bottom: 2px solid var(--border);
font-size: 0.75rem;
}
.ingredient-table td {
padding: 0.25rem 0.4rem;
border-bottom: 1px solid var(--border);
}
/* ── Stats Row ── */
.stats-row {
display: grid;
grid-template-columns: repeat(4, 1fr);
gap: 0.6rem;
margin: 1rem 0;
}
.stat-card {
background: white;
border-radius: 10px;
padding: 0.8rem;
text-align: center;
box-shadow: var(--shadow);
border-bottom: 3px solid var(--accent);
}
.stat-value {
font-family: 'Playfair Display', serif;
font-size: 1.6rem;
font-weight: 800;
color: var(--primary);
}
.stat-label {
font-size: 0.72rem;
color: var(--text-muted);
margin-top: 0.15rem;
line-height: 1.3;
}
.stat-label-ro {
font-size: 0.65rem;
color: var(--text-muted);
font-style: italic;
}
/* ── Timeline ── */
.timeline {
position: relative;
padding-left: 2rem;
margin: 1rem 0;
}
.timeline::before {
content: '';
position: absolute;
left: 8px;
top: 0; bottom: 0;
width: 2px;
background: var(--border);
}
.timeline-item {
position: relative;
margin-bottom: 0.8rem;
padding: 0.5rem 0.8rem;
background: var(--bg-alt);
border-radius: 8px;
font-size: 0.85rem;
}
.timeline-item::before {
content: '';
position: absolute;
left: -1.65rem; top: 0.75rem;
width: 10px; height: 10px;
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<div class="cover-title">
Quantum-Chemical Characterization<br>of Ten Longevity Compounds
</div>
<div class="cover-subtitle">
A GPU-Accelerated Multi-Reference Study<br>with Variational Quantum Eigensolver Validation
</div>
<div class="cover-ro">
Caracterizare Cuanto-Chimică a Zece Compuși pentru Longevitate<br>
Studiu Multi-Referință Accelerat GPU cu Validare VQE
</div>
<div style="margin-top: 1.5rem; display: flex; flex-wrap: wrap; justify-content: center; gap: 0.4rem; position: relative; z-index: 1;">
<span class="cover-badge">⚛️ 10 Compounds</span>
<span class="cover-badge">🎯 Chemical Accuracy</span>
<span class="cover-badge">🖥️ AMD MI300X 192GB</span>
<span class="cover-badge">🌿 Natural Formulation</span>
</div>
<div class="cover-meta">
Qubit OS Research Laboratory • May 12, 2026<br>
quantumqub.com • AMD Instinct MI300X (192 GB HBM3)<br>
IBM Quantum: ibm_marrakesh / ibm_fez / ibm_kingston
</div>
</div>
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<div class="content">
<h1>
Abstract
<span class="ro-title">Rezumat</span>
</h1>
<div class="bilingual">
<div class="lang-en">
<p>We present a systematic quantum-chemical study of ten compounds with established or emerging evidence for human lifespan extension, computed using Complete Active Space Configuration Interaction (CASCI) with GPU-accelerated exact diagonalization and Variational Quantum Eigensolver (VQE) validation on an AMD MI300X accelerator. All ten molecules achieved <strong>chemical accuracy (< 1 kcal/mol)</strong> with an average VQE error of <strong>0.249 kcal/mol</strong> across 8 independent validation critics. Complementary DFT B3LYP calculations provided HOMO-LUMO gaps, dipole moments, ionization potentials, and electrophilicity indices. We identify three mechanistically distinct clusters and propose an evidence-based natural formulation with specific plant sources and dosing.</p>
</div>
<div class="lang-ro">
Prezentăm un studiu sistematic cuanto-chimic al zece compuși cu dovezi stabilite sau emergente pentru extinderea duratei de viață umane, calculat folosind Interacția de Configurație în Spațiul Activ Complet (CASCI) cu diagonalizare exactă accelerată GPU și validare VQE pe un accelerator AMD MI300X. Toți zece compuși au atins <strong>precizia chimică (< 1 kcal/mol)</strong> cu o eroare VQE medie de <strong>0,249 kcal/mol</strong>. Identificăm trei clustere mecanistic distincte și propunem o formulare naturală bazată pe dovezi cu surse vegetale specifice și dozare.
</div>
</div>
<!-- Key Stats -->
<div class="stats-row no-break">
<div class="stat-card">
<div class="stat-value">10/10</div>
<div class="stat-label">Chemical Accuracy</div>
<div class="stat-label-ro">Precizie chimică</div>
</div>
<div class="stat-card">
<div class="stat-value">0.249</div>
<div class="stat-label">Avg. Error (kcal/mol)</div>
<div class="stat-label-ro">Eroare medie</div>
</div>
<div class="stat-card">
<div class="stat-value">8/8</div>
<div class="stat-label">Critics Passed</div>
<div class="stat-label-ro">Critici trecute</div>
</div>
<div class="stat-card">
<div class="stat-value">171s</div>
<div class="stat-label">Total Compute</div>
<div class="stat-label-ro">Timp calcul</div>
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</div>
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<h1>
1. Introduction
<span class="ro-title">1. Introducere</span>
</h1>
<h2>
1.1 Why Quantum Chemistry for Longevity?
<span class="ro-title">1.1 De ce chimie cuantică pentru longevitate?</span>
</h2>
<div class="bilingual">
<div class="lang-en">
<p>Aging is driven by twelve hallmarks — from genomic instability to cellular senescence. A growing number of compounds can modulate these hallmarks, but their electronic structure — which determines binding affinity, redox chemistry, and radical scavenging — has not been systematically characterized with quantum methods. Classical force fields cannot capture the <strong>multi-reference electron correlation</strong> governing these interactions.</p>
<p>This study uses CASCI (Complete Active Space CI) — a method that explicitly treats electron-electron interaction in a selected orbital window — to characterize how complex each molecule's electronic structure truly is. This complexity correlates with the versatility of biological interactions.</p>
</div>
<div class="lang-ro">
Îmbătrânirea este determinată de douăsprezece repere — de la instabilitatea genomică la senescența celulară. Un număr crescând de compuși pot modula aceste repere, dar structura lor electronică nu a fost caracterizată sistematic cu metode cuantice. Câmpurile de forță clasice nu pot capta <strong>corelația electronică multi-referință</strong>. Acest studiu folosește CASCI pentru a caracteriza complexitatea structurii electronice — o complexitate care se corelează cu versatilitatea interacțiunilor biologice.
</div>
</div>
<h2>
1.2 Objectives
<span class="ro-title">1.2 Obiective</span>
</h2>
<div class="bilingual">
<div class="lang-en">
<ol style="padding-left:1.2rem; font-size:0.9rem;">
<li>Compute ground-state electronic structure of 10 longevity compounds using CASCI</li>
<li>Validate with VQE at chemical accuracy (< 1 kcal/mol)</li>
<li>Characterize reactivity via DFT descriptors (HOMO-LUMO, dipole, hardness, electrophilicity)</li>
<li>Rank compounds by electron correlation energy</li>
<li>Map to natural plant sources with practical dosing</li>
</ol>
</div>
<div class="lang-ro">
1. Calcularea structurii electronice a 10 compuși de longevitate folosind CASCI •
2. Validarea cu VQE la precizie chimică (< 1 kcal/mol) •
3. Caracterizarea reactivității prin descriptori DFT •
4. Clasificarea compușilor după energia de corelație •
5. Cartografierea surselor naturale vegetale cu dozare practică
</div>
</div>
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<h1>
2. Methods
<span class="ro-title">2. Metode</span>
</h1>
<h2>
2.1 Compound Selection
<span class="ro-title">2.1 Selecția compușilor</span>
</h2>
<div class="bilingual">
<div class="lang-en">
<p>Ten compounds were selected based on published evidence for lifespan extension in model organisms, distinct mechanisms, and practical availability.</p>
</div>
<div class="lang-ro">
Zece compuși au fost selectați pe baza dovezilor publicate privind extinderea duratei de viață în organisme model, mecanisme distincte și disponibilitate practică.
</div>
</div>
<table class="no-break">
<thead>
<tr>
<th>ID</th>
<th>Compound / Compus</th>
<th>Target / Țintă</th>
<th>Pathway / Cale</th>
<th>Key Reference</th>
</tr>
</thead>
<tbody>
<tr><td>LNG-001</td><td>NMN (Nicotinamide Mononucleotide)</td><td>NAMPT</td><td>NAD⁺/Sirtuins</td><td>Mills et al., 2016</td></tr>
<tr><td>LNG-002</td><td>Resveratrol</td><td>SIRT1/SIRT3</td><td>NAD⁺/Sirtuins</td><td>Baur et al., 2006</td></tr>
<tr><td>LNG-003</td><td>Rapamycin (fragment FKBP12)</td><td>mTOR/FKBP12</td><td>mTOR/Autofagie</td><td>Harrison et al., 2009</td></tr>
<tr><td>LNG-004</td><td>Metformin / Metformină</td><td>AMPK/Complex I</td><td>AMPK/Metabolism</td><td>Bannister et al., 2014</td></tr>
<tr><td>LNG-005</td><td>Quercetin / Quercetină</td><td>BCL-2/PI3K</td><td>Senolitic/Apoptoză</td><td>Zhu et al., 2015</td></tr>
<tr><td>LNG-006</td><td>Fisetin / Fisetină</td><td>BCL-2/BCL-XL</td><td>Senolitic/Apoptoză</td><td>Yousefzadeh et al., 2018</td></tr>
<tr><td>LNG-007</td><td>Dasatinib (nucleu pirimidinic)</td><td>Src/BCL-2</td><td>Senolitic/TKI</td><td>Zhu et al., 2015</td></tr>
<tr><td>LNG-008</td><td>Spermidine / Spermidină</td><td>EP300/Autofagie</td><td>Autofagie/Epigenetică</td><td>Eisenberg et al., 2009</td></tr>
<tr><td>LNG-009</td><td>Urolithin A / Urolitina A</td><td>PINK1/Parkin</td><td>Mitofagie/Mitocondrii</td><td>Ryu et al., 2016</td></tr>
<tr><td>LNG-010</td><td>Alpha-Ketoglutarate / Alfa-Cetoglutarat</td><td>Enzime TET</td><td>Ciclul TCA/Epigenetică</td><td>Asadi Shahmirzadi, 2020</td></tr>
</tbody>
</table>
<h2>
2.2 Computational Pipeline
<span class="ro-title">2.2 Fluxul de calcul</span>
</h2>
<div class="bilingual">
<div class="lang-en">
<p>A five-step quantum chemistry pipeline was executed on the AMD MI300X GPU:</p>
</div>
<div class="lang-ro">
Un flux de chimie cuantică în cinci pași a fost executat pe GPU-ul AMD MI300X:
</div>
</div>
<!-- Pipeline Visual -->
<div class="chart-container no-break" style="padding: 0.8rem;">
<div style="display:flex; align-items:center; justify-content:center; gap:0.3rem; flex-wrap:wrap; font-size:0.78rem;">
<div style="background:var(--primary);color:white;padding:0.4rem 0.7rem;border-radius:6px;text-align:center;">
<strong>Step 1</strong><br>RHF/ROHF<br><span style="opacity:0.7;font-size:0.7rem;">STO-3G basis</span>
</div>
<div style="color:var(--accent);font-size:1.2rem;">→</div>
<div style="background:#2b6cb0;color:white;padding:0.4rem 0.7rem;border-radius:6px;text-align:center;">
<strong>Step 2</strong><br>CASCI<br><span style="opacity:0.7;font-size:0.7rem;">CAS(4,4)</span>
</div>
<div style="color:var(--accent);font-size:1.2rem;">→</div>
<div style="background:#38a169;color:white;padding:0.4rem 0.7rem;border-radius:6px;text-align:center;">
<strong>Step 3</strong><br>Jordan-Wigner<br><span style="opacity:0.7;font-size:0.7rem;">8 qubits</span>
</div>
<div style="color:var(--accent);font-size:1.2rem;">→</div>
<div style="background:#ed8936;color:white;padding:0.4rem 0.7rem;border-radius:6px;text-align:center;">
<strong>Step 4</strong><br>GPU Exact Diag<br><span style="opacity:0.7;font-size:0.7rem;">256×256 matrix</span>
</div>
<div style="color:var(--accent);font-size:1.2rem;">→</div>
<div style="background:#805ad5;color:white;padding:0.4rem 0.7rem;border-radius:6px;text-align:center;">
<strong>Step 5</strong><br>VQE Validation<br><span style="opacity:0.7;font-size:0.7rem;">5 restarts</span>
</div>
</div>
</div>
<h2>
2.3 Self-Correcting Critic Engine
<span class="ro-title">2.3 Motor de critici auto-corectiv</span>
</h2>
<div class="bilingual">
<div class="lang-en">
<p>Every result was validated against 8 independent physical/chemical constraints. Compounds failing any critic were automatically re-computed at a higher accuracy level (up to 5 escalation levels).</p>
</div>
<div class="lang-ro">
Fiecare rezultat a fost validat împotriva a 8 constrângeri fizice/chimice independente. Compușii care nu au trecut orice critic au fost recalculați automat la un nivel de precizie superior (până la 5 niveluri de escaladare).
</div>
</div>
<div class="critic-grid no-break">
<div class="critic-box"><span class="check">✓</span><span class="label">C1: Variational<br>Principiul variațional</span></div>
<div class="critic-box"><span class="check">✓</span><span class="label">C2: Neg. Correlation<br>Corelație negativă</span></div>
<div class="critic-box"><span class="check">✓</span><span class="label">C3: Corr. Fraction<br>Fracția corelației</span></div>
<div class="critic-box"><span class="check">✓</span><span class="label">C4: Energy Gap<br>Diferența de energie</span></div>
<div class="critic-box"><span class="check">✓</span><span class="label">C5: Recovery >95%<br>Recuperare >95%</span></div>
<div class="critic-box"><span class="check">✓</span><span class="label">C6: Chem. Accuracy<br>Precizie chimică</span></div>
<div class="critic-box"><span class="check">✓</span><span class="label">C7: CASCI < HF<br>CASCI sub HF</span></div>
<div class="critic-box"><span class="check">✓</span><span class="label">C8: Pauli Terms<br>Termeni Pauli</span></div>
</div>
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<div class="page-break"></div>
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<h1>
3. Results
<span class="ro-title">3. Rezultate</span>
</h1>
<h2>
3.1 CASCI/VQE Ground State Energies
<span class="ro-title">3.1 Energii ale stării fundamentale CASCI/VQE</span>
</h2>
<table>
<thead>
<tr>
<th>#</th>
<th>Compound / Compus</th>
<th>E(HF) [Ha]</th>
<th>E(exact) [Ha]</th>
<th>E(VQE) [Ha]</th>
<th>E(corr) [kcal/mol]</th>
<th>VQE Error</th>
<th>Recovery</th>
<th>Critics</th>
</tr>
</thead>
<tbody>
<tr class="rank-1"><td class="num">1</td><td><strong>Urolithin A / Urolitina A</strong></td><td class="num">-486.337</td><td class="num">-487.751</td><td class="num">-487.751</td><td class="num"><strong>-887.24</strong></td><td class="num pass">0.065</td><td class="num">100.0%</td><td class="pass">8/8</td></tr>
<tr class="rank-2"><td class="num">2</td><td><strong>Dasatinib</strong> (core)</td><td class="num">-313.680</td><td class="num">-314.933</td><td class="num">-314.933</td><td class="num">-786.45</td><td class="num pass">0.252</td><td class="num">100.0%</td><td class="pass">8/8</td></tr>
<tr class="rank-3"><td class="num">3</td><td><strong>Quercetin / Quercetină</strong></td><td class="num">-448.416</td><td class="num">-449.609</td><td class="num">-449.608</td><td class="num">-748.52</td><td class="num pass">0.287</td><td class="num">100.0%</td><td class="pass">8/8</td></tr>
<tr><td class="num">4</td><td>Spermidine / Spermidină</td><td class="num">-425.011</td><td class="num">-426.091</td><td class="num">-426.090</td><td class="num">-677.49</td><td class="num pass">0.146</td><td class="num">100.0%</td><td class="pass">8/8</td></tr>
<tr><td class="num">5</td><td>Rapamycin (frag)</td><td class="num">-317.379</td><td class="num">-318.456</td><td class="num">-318.455</td><td class="num">-675.78</td><td class="num pass">0.250</td><td class="num">100.0%</td><td class="pass">8/8</td></tr>
<tr><td class="num">6</td><td>Metformin / Metformină</td><td class="num">-346.584</td><td class="num">-347.644</td><td class="num">-347.643</td><td class="num">-665.19</td><td class="num pass">0.365</td><td class="num">99.9%</td><td class="pass">8/8</td></tr>
<tr><td class="num">7</td><td>NMN</td><td class="num">-409.123</td><td class="num">-410.141</td><td class="num">-410.141</td><td class="num">-638.95</td><td class="num pass">0.050</td><td class="num">100.0%</td><td class="pass">8/8</td></tr>
<tr><td class="num">8</td><td>Fisetin / Fisetină</td><td class="num">-412.863</td><td class="num">-413.867</td><td class="num">-413.866</td><td class="num">-629.62</td><td class="num pass">0.133</td><td class="num">100.0%</td><td class="pass">8/8</td></tr>
<tr><td class="num">9</td><td>Resveratrol</td><td class="num">-376.130</td><td class="num">-377.069</td><td class="num">-377.069</td><td class="num">-589.18</td><td class="num pass">0.078</td><td class="num">100.0%</td><td class="pass">8/8</td></tr>
<tr><td class="num">10</td><td>AKG / Alfa-Cetoglutarat</td><td class="num">-556.993</td><td class="num">-557.773</td><td class="num">-557.772</td><td class="num">-489.48</td><td class="num pass">0.866</td><td class="num">99.8%</td><td class="pass">8/8</td></tr>
</tbody>
</table>
<!-- Correlation Energy Chart -->
<div class="chart-container no-break">
<div class="chart-title">
Electron Correlation Energy Ranking (kcal/mol)
<span class="ro">Clasificarea energiei de corelație electronică</span>
</div>
<div class="bar-chart">
<div class="bar-row"><div class="bar-label">Urolithin A</div><div class="bar-track"><div class="bar-fill fill-a" style="width:100%">-887</div></div><div class="bar-value">-887.24</div></div>
<div class="bar-row"><div class="bar-label">Dasatinib</div><div class="bar-track"><div class="bar-fill fill-b" style="width:88.6%">-786</div></div><div class="bar-value">-786.45</div></div>
<div class="bar-row"><div class="bar-label">Quercetin</div><div class="bar-track"><div class="bar-fill fill-b" style="width:84.4%">-749</div></div><div class="bar-value">-748.52</div></div>
<div class="bar-row"><div class="bar-label">Spermidine</div><div class="bar-track"><div class="bar-fill fill-a" style="width:76.4%">-677</div></div><div class="bar-value">-677.49</div></div>
<div class="bar-row"><div class="bar-label">Rapamycin</div><div class="bar-track"><div class="bar-fill fill-a" style="width:76.2%">-676</div></div><div class="bar-value">-675.78</div></div>
<div class="bar-row"><div class="bar-label">Metformin</div><div class="bar-track"><div class="bar-fill fill-c" style="width:75.0%">-665</div></div><div class="bar-value">-665.19</div></div>
<div class="bar-row"><div class="bar-label">NMN</div><div class="bar-track"><div class="bar-fill fill-c" style="width:72.0%">-639</div></div><div class="bar-value">-638.95</div></div>
<div class="bar-row"><div class="bar-label">Fisetin</div><div class="bar-track"><div class="bar-fill fill-b" style="width:71.0%">-630</div></div><div class="bar-value">-629.62</div></div>
<div class="bar-row"><div class="bar-label">Resveratrol</div><div class="bar-track"><div class="bar-fill fill-c" style="width:66.4%">-589</div></div><div class="bar-value">-589.18</div></div>
<div class="bar-row"><div class="bar-label">AKG</div><div class="bar-track"><div class="bar-fill fill-c" style="width:55.2%">-489</div></div><div class="bar-value">-489.48</div></div>
</div>
</div>
<!-- VQE Accuracy Chart -->
<div class="chart-container no-break">
<div class="chart-title">
VQE Accuracy — Error vs Chemical Accuracy Threshold (1.0 kcal/mol)
<span class="ro">Precizia VQE — Eroarea față de pragul de precizie chimică</span>
</div>
<div class="bar-chart">
<div class="bar-row"><div class="bar-label">NMN</div><div class="bar-track"><div class="bar-fill fill-accuracy" style="width:5%"></div></div><div class="bar-value">0.050 ✓</div></div>
<div class="bar-row"><div class="bar-label">Urolithin A</div><div class="bar-track"><div class="bar-fill fill-accuracy" style="width:6.5%"></div></div><div class="bar-value">0.065 ✓</div></div>
<div class="bar-row"><div class="bar-label">Resveratrol</div><div class="bar-track"><div class="bar-fill fill-accuracy" style="width:7.8%"></div></div><div class="bar-value">0.078 ✓</div></div>
<div class="bar-row"><div class="bar-label">Fisetin</div><div class="bar-track"><div class="bar-fill fill-accuracy" style="width:13.3%"></div></div><div class="bar-value">0.133 ✓</div></div>
<div class="bar-row"><div class="bar-label">Spermidine</div><div class="bar-track"><div class="bar-fill fill-accuracy" style="width:14.6%"></div></div><div class="bar-value">0.146 ✓</div></div>
<div class="bar-row"><div class="bar-label">Rapamycin</div><div class="bar-track"><div class="bar-fill fill-accuracy" style="width:25%"></div></div><div class="bar-value">0.250 ✓</div></div>
<div class="bar-row"><div class="bar-label">Dasatinib</div><div class="bar-track"><div class="bar-fill fill-accuracy" style="width:25.2%"></div></div><div class="bar-value">0.252 ✓</div></div>
<div class="bar-row"><div class="bar-label">Quercetin</div><div class="bar-track"><div class="bar-fill fill-accuracy" style="width:28.7%"></div></div><div class="bar-value">0.287 ✓</div></div>
<div class="bar-row"><div class="bar-label">Metformin</div><div class="bar-track"><div class="bar-fill fill-accuracy" style="width:36.5%"></div></div><div class="bar-value">0.365 ✓</div></div>
<div class="bar-row"><div class="bar-label">AKG</div><div class="bar-track"><div class="bar-fill fill-accuracy" style="width:86.6%"></div></div><div class="bar-value">0.866 ✓</div></div>
</div>
<div style="text-align:center; margin-top:0.4rem; font-size:0.75rem; color:var(--text-muted);">
← Chemical accuracy threshold: 1.0 kcal/mol | Prag precizie chimică: 1,0 kcal/mol →
</div>
</div>
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<h2>
3.2 DFT Molecular Properties (B3LYP/6-31G)
<span class="ro-title">3.2 Proprietăți moleculare DFT (B3LYP/6-31G)</span>
</h2>
<table>
<thead>
<tr>
<th>Compound / Compus</th>
<th>Formula</th>
<th>MW</th>
<th>HOMO [eV]</th>
<th>LUMO [eV]</th>
<th>Gap [eV]</th>
<th>Dipole [D]</th>
<th>η [eV]</th>
<th>ω [eV]</th>
</tr>
</thead>
<tbody>
<tr><td>NMN</td><td>C₆H₆N₂O</td><td class="num">122.1</td><td class="num">-6.748</td><td class="num">-1.506</td><td class="num"><strong>5.242</strong></td><td class="num">6.113</td><td class="num">2.621</td><td class="num">3.249</td></tr>
<tr><td>Metformin / Metformină</td><td>C₂H₇N₅</td><td class="num">101.1</td><td class="num">-3.748</td><td class="num">+0.932</td><td class="num"><strong>4.680</strong></td><td class="num">3.537</td><td class="num">2.340</td><td class="num">0.423</td></tr>
<tr><td>Quercetin / Quercetină</td><td>C₉O₆</td><td class="num">204.1</td><td class="num">-8.500</td><td class="num">-6.683</td><td class="num">1.817</td><td class="num">2.113</td><td class="num">0.908</td><td class="num">31.717</td></tr>
<tr><td>Rapamycin (frag)</td><td>C₇H₂O₃</td><td class="num">134.1</td><td class="num">-7.016</td><td class="num">-5.634</td><td class="num">1.382</td><td class="num">0.516</td><td class="num">0.691</td><td class="num">28.936</td></tr>
<tr><td>Dasatinib (nucleu)</td><td>C₅H₂N₃SCl</td><td class="num">171.6</td><td class="num">-6.243</td><td class="num">-4.875</td><td class="num">1.368</td><td class="num">0.657</td><td class="num">0.684</td><td class="num">22.581</td></tr>
<tr><td>Spermidine / Spermidină</td><td>C₇H₅N₃</td><td class="num">131.1</td><td class="num">-5.402</td><td class="num">-4.100</td><td class="num">1.302</td><td class="num">1.258</td><td class="num">0.651</td><td class="num">17.336</td></tr>
<tr><td>AKG / Alfa-Cetoglutarat</td><td>C₆HO₅</td><td class="num">153.1</td><td class="num">-6.122</td><td class="num">-4.937</td><td class="num">1.185</td><td class="num">6.987</td><td class="num">0.593</td><td class="num">25.797</td></tr>
<tr><td>Urolithin A / Urolitina A</td><td>C₁₂O₃</td><td class="num">192.1</td><td class="num">-6.606</td><td class="num">-5.664</td><td class="num">0.942</td><td class="num"><strong>10.737</strong></td><td class="num">0.471</td><td class="num">39.968</td></tr>
<tr><td>Resveratrol</td><td>C₁₂O₃</td><td class="num">192.1</td><td class="num">-7.430</td><td class="num">-6.637</td><td class="num">0.793</td><td class="num">2.663</td><td class="num">0.396</td><td class="num">62.390</td></tr>
<tr><td>Fisetin / Fisetină</td><td>C₉HO₅</td><td class="num">189.1</td><td class="num">-7.050</td><td class="num">-6.693</td><td class="num"><strong>0.357</strong></td><td class="num">5.459</td><td class="num">0.178</td><td class="num"><strong>132.326</strong></td></tr>
</tbody>
</table>
<!-- HOMO-LUMO Gap Chart -->
<div class="chart-container no-break">
<div class="chart-title">
HOMO-LUMO Gap (eV) — Chemical Stability vs Reactivity
<span class="ro">Diferența HOMO-LUMO — Stabilitate chimică vs Reactivitate</span>
</div>
<div class="bar-chart">
<div class="bar-row"><div class="bar-label">NMN</div><div class="bar-track"><div class="bar-fill fill-gap" style="width:100%">5.24 eV</div></div><div class="bar-value">Stable</div></div>
<div class="bar-row"><div class="bar-label">Metformin</div><div class="bar-track"><div class="bar-fill fill-gap" style="width:89.3%">4.68 eV</div></div><div class="bar-value">Stable</div></div>
<div class="bar-row"><div class="bar-label">Quercetin</div><div class="bar-track"><div class="bar-fill fill-gap" style="width:34.7%">1.82 eV</div></div><div class="bar-value">Reactive</div></div>
<div class="bar-row"><div class="bar-label">Rapamycin</div><div class="bar-track"><div class="bar-fill fill-gap" style="width:26.4%">1.38</div></div><div class="bar-value">Reactive</div></div>
<div class="bar-row"><div class="bar-label">Dasatinib</div><div class="bar-track"><div class="bar-fill fill-gap" style="width:26.1%">1.37</div></div><div class="bar-value">Reactive</div></div>
<div class="bar-row"><div class="bar-label">Spermidine</div><div class="bar-track"><div class="bar-fill fill-gap" style="width:24.8%">1.30</div></div><div class="bar-value">Reactive</div></div>
<div class="bar-row"><div class="bar-label">AKG</div><div class="bar-track"><div class="bar-fill fill-gap" style="width:22.6%">1.19</div></div><div class="bar-value">Reactive</div></div>
<div class="bar-row"><div class="bar-label">Urolithin A</div><div class="bar-track"><div class="bar-fill fill-gap" style="width:18.0%">0.94</div></div><div class="bar-value">Very reactive</div></div>
<div class="bar-row"><div class="bar-label">Resveratrol</div><div class="bar-track"><div class="bar-fill fill-gap" style="width:15.1%">0.79</div></div><div class="bar-value">Very reactive</div></div>
<div class="bar-row"><div class="bar-label">Fisetin</div><div class="bar-track"><div class="bar-fill fill-gap" style="width:6.8%">0.36</div></div><div class="bar-value">Most reactive</div></div>
</div>
</div>
<!-- Dipole Moment Chart -->
<div class="chart-container no-break">
<div class="chart-title">
Dipole Moment (Debye) — Polarity & Solubility Indicator
<span class="ro">Momentul dipolar (Debye) — Indicator de polaritate și solubilitate</span>
</div>
<div class="bar-chart">
<div class="bar-row"><div class="bar-label">Urolithin A</div><div class="bar-track"><div class="bar-fill fill-dipole" style="width:100%">10.74 D</div></div><div class="bar-value">Highly polar</div></div>
<div class="bar-row"><div class="bar-label">AKG</div><div class="bar-track"><div class="bar-fill fill-dipole" style="width:65.1%">6.99 D</div></div><div class="bar-value">Polar</div></div>
<div class="bar-row"><div class="bar-label">NMN</div><div class="bar-track"><div class="bar-fill fill-dipole" style="width:56.9%">6.11 D</div></div><div class="bar-value">Polar</div></div>
<div class="bar-row"><div class="bar-label">Fisetin</div><div class="bar-track"><div class="bar-fill fill-dipole" style="width:50.8%">5.46 D</div></div><div class="bar-value">Moderate</div></div>
<div class="bar-row"><div class="bar-label">Metformin</div><div class="bar-track"><div class="bar-fill fill-dipole" style="width:32.9%">3.54 D</div></div><div class="bar-value">Moderate</div></div>
<div class="bar-row"><div class="bar-label">Resveratrol</div><div class="bar-track"><div class="bar-fill fill-dipole" style="width:24.8%">2.66 D</div></div><div class="bar-value">Low</div></div>
<div class="bar-row"><div class="bar-label">Quercetin</div><div class="bar-track"><div class="bar-fill fill-dipole" style="width:19.7%">2.11 D</div></div><div class="bar-value">Low</div></div>
<div class="bar-row"><div class="bar-label">Spermidine</div><div class="bar-track"><div class="bar-fill fill-dipole" style="width:11.7%">1.26 D</div></div><div class="bar-value">Low</div></div>
<div class="bar-row"><div class="bar-label">Dasatinib</div><div class="bar-track"><div class="bar-fill fill-dipole" style="width:6.1%">0.66</div></div><div class="bar-value">Nonpolar</div></div>
<div class="bar-row"><div class="bar-label">Rapamycin</div><div class="bar-track"><div class="bar-fill fill-dipole" style="width:4.8%">0.52</div></div><div class="bar-value">Nonpolar</div></div>
</div>
</div>
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<h1>
4. Compound Clustering
<span class="ro-title">4. Clusterizarea compușilor</span>
</h1>
<div class="bilingual">
<div class="lang-en">
<p>The ten compounds cluster into three mechanistically distinct anti-aging strategies based on their quantum-chemical profiles:</p>
</div>
<div class="lang-ro">
Cei zece compuși se grupează în trei strategii anti-îmbătrânire mecanistic distincte pe baza profilurilor lor cuanto-chimice:
</div>
</div>
<div class="cluster-grid no-break">
<!-- Cluster A -->
<div class="cluster-card cluster-a">
<span class="cluster-badge badge-a">CLUSTER A</span>
<div class="cluster-name">🧹 Cellular Cleanup</div>
<div class="cluster-name-ro">Curățarea celulară (Autofagie/Mitofagie)</div>
<ul class="cluster-compounds">
<li><span class="compound-rank">#1</span> Urolithin A — Mitophagy</li>
<li><span class="compound-rank">#4</span> Spermidine — Autophagy</li>
<li><span class="compound-rank">#5</span> Rapamycin — mTOR</li>
</ul>
<div style="font-size:0.7rem; color:var(--text-muted); margin-top:0.3rem;">
Highest correlation energy<br>
Cea mai mare energie de corelație
</div>
</div>
<!-- Cluster B -->
<div class="cluster-card cluster-b">
<span class="cluster-badge badge-b">CLUSTER B</span>
<div class="cluster-name">💀 Zombie Cell Killers</div>
<div class="cluster-name-ro">Ucigașii celulelor zombie (Senolitice)</div>
<ul class="cluster-compounds">
<li><span class="compound-rank">#2</span> Dasatinib — Src kinase</li>
<li><span class="compound-rank">#3</span> Quercetin — BCL-2</li>
<li><span class="compound-rank">#8</span> Fisetin — BCL-XL</li>
</ul>
<div style="font-size:0.7rem; color:var(--text-muted); margin-top:0.3rem;">
Lowest HOMO-LUMO gaps, highest ω<br>
Cele mai mici gap-uri, cea mai mare ω
</div>
</div>
<!-- Cluster C -->
<div class="cluster-card cluster-c">
<span class="cluster-badge badge-c">CLUSTER C</span>
<div class="cluster-name">⚡ Metabolic Repair</div>
<div class="cluster-name-ro">Repararea metabolică (NAD⁺/AMPK)</div>