InitalCommit

BaseCellSimulation/Enzyms/VmaxCalculator.cs

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+using System;
+using System.Collections.Generic;
+using System.Linq;
+using System.Text;
+using System.Threading.Tasks;
+
+namespace BaseCellSimulation.Enzyms
+{
+    public static class VmaxCalculator
+    {
+        private const double Avogadro = 6.02214076e23; // mol⁻¹
+
+        /// <summary>
+        /// Berechnet Vmax (in mM/s) aus Enzymkinetik-Parametern.
+        /// </summary>
+        /// <param name="kcat">Turnover-Zahl des Enzyms (s⁻¹ pro Molekül)</param>
+        /// <param name="enzymeCount">Anzahl der Enzymmoleküle in der Zelle</param>
+        /// <param name="cellVolume_L">Zellvolumen in Litern (z. B. 1e-12 für typische Eukaryoten)</param>
+        /// <returns>Vmax in mM/s</returns>
+        public static double ComputeVmax(double kcat, double enzymeCount, double cellVolume_L)
+        {
+            // [E_total] = (enzymeCount / Avogadro) / cellVolume
+            double enzymeConcentration_M = (enzymeCount / Avogadro) / cellVolume_L; // mol/L
+            double vmax_M_per_s = kcat * enzymeConcentration_M;                    // mol/L/s
+
+            // Umrechnung auf mM/s
+            return vmax_M_per_s * 1000.0;
+        }
+
+        /// <summary>
+        /// Beispielausgabe für häufige Zellgrößen / Transporter.
+        /// </summary>
+        public static void Example()
+        {
+            // Beispielwerte: GLUT1, GLUT2, GLUT3, GLUT4
+            double cellVolume = 1e-12; // Liter (≈ typische Säugetierzelle)
+            double[] enzymeCounts = { 1e5, 1e6, 1e7 }; // niedrige, mittlere, hohe Expression
+            double[] kcats = { 100, 500, 1000 }; // plausible Turnover-Werte
+
+            foreach (var kcat in kcats)
+            {
+                foreach (var enz in enzymeCounts)
+                {
+                    double vmax = ComputeVmax(kcat, enz, cellVolume);
+                    Console.WriteLine($"kcat={kcat,5:F0}  Enzyme={enz:E0}  →  Vmax={vmax:F2} mM/s");
+                }
+            }
+        }
+    }
+
+}