Cover -- Series Page -- Title Page -- Copyright Page -- Dedication Page -- Contents -- Foreword -- Preface -- Acknowledgments -- Chapter 1 Quantum Computational Concepts and Approaches in Drug Discovery, Development and Delivery -- 1.1 Introduction -- 1.2 Algorithms and QC in Pharma -- 1.2.1 Algorithms -- 1.2.2 Supervised Learning -- 1.2.3 Unsupervised Learning -- 1.2.4 Multi-Task Neural Networks -- 1.2.5 Graph Convolution -- 1.3 Potential of QC in Drug Discovery -- 1.3.1 Target Recognition and Validation -- 1.3.2 Production and Validation of Hits -- 1.3.3 Lead Optimization

1.3.4 Clinical Trials -- 1.3.5 Linking and Generating Data -- 1.4 QC and Drug Delivery -- 1.5 QC in Drug Delivery Modalities -- 1.5.1 Computational Approach Towards Nano Particulate Drug Delivery -- 1.5.2 Computational Approach for Bone Drug Delivery -- 1.5.3 Computational Approach for Polymeric Drug Delivery -- 1.5.4 Computational Approach for Microsphere Drug Delivery -- 1.5.5 Computational Approach for Dendrimer-Based Drug Delivery -- 1.5.6 Computational Approach for Carbon Nanotube-Based Drug Delivery -- 1.6 QC Applications in Pharma Industry -- 1.7 Challenges or Prospects -- 1.8 Conclusion

2.4 Interaction Analysis -- 2.4.1 Fragment Interaction Energy -- 2.4.2 Binding Free Energy -- 2.4.3 Fragment Molecular Orbital (FMO) Process and Analysis -- 2.5 Geometric Optimization -- 2.5.1 Analyzing Gradients -- 2.6 GAMESS: A Computational Technique for Biochemical Simulations -- 2.6.1 Introduction to Biochemical Simulations -- 2.6.2 Parametrizing Quantum Mechanics Method for Simulations -- 2.6.3 Quantum Mechanics and Molecular Mechanics Associated with GAMESS -- 2.6.4 Introduction to QuanPol -- 2.6.5 QuanPol: Covalent Boundary Treatment -- 2.6.6 GO and Harmonic Vibration Frequency

2.6.7 Molecular Dynamics Simulation -- 2.6.8 Free Energy Perturbation (Deviation of Energy) Simulation -- 2.6.8.1 QuanPol Process Umbrella Sampling -- 2.6.8.2 QuanPol Process Thermodynamic Integration (TI) -- 2.6.9 Setting Up Valuation and Calculation -- 2.6.10 Molecular Modeling and Visualization Software -- 2.7 Conclusion -- References -- Chapter 3 Quantum Computing and Its Promise in Drug Discovery -- 3.1 Introduction -- 3.1.1 Need for Quantum Computing -- 3.2 Quantum Computing's Types, Applications, Generality, and Power -- 3.2.1 Quantum Annealer -- 3.2.2 Analog Quantum