Computational Electrostatics for Biological Applications

Chapter 1 Electrostatics Models for Biology

Chapter 2 Classical Density Functional Theory of Ionic Solutions

Chapter 3 A Comprehensive Exploration of Physical and Numerical Parameters in the Poisson–Boltzmann Equation for Applications to Receptor–Ligand Binding

Chapter 4 The Adaptive Cartesian Grid-Based Poisson–Boltzmann Solver: Energy and Surface Electrostatic Properties

Chapter 5 Efficient and Stable Method to Solve Poisson–Boltzmann Equation with Steep Gradients

Chapter 7 The Accuracy of Generalized Born Forces

Chapter 8 State-of-the-Art and Perspectives of Geometric and Implicit Modeling for Molecular Surfaces

Chapter 9 Triangulating Gaussian-Like Surfaces of Molecules with Millions of Atoms

Chapter 10 Building and Analyzing Molecular Surfaces: A Tutorial on NanoShaper

Chapter 11 The Representation of Electrostatics for Biological Molecules

Chapter 12 Using Structural and Physical–Chemical Parameters to Identify, Classify, and Predict Functional Districts in Proteins—The Role of Electrostatic Potential

Chapter 13 Evaluation of Protein Electrostatic Potential from Molecular Dynamics Simulations in the Presence of Exogenous Electric Fields: The Case Study of Myoglobin

Chapter 14 Self-Inclusion Complexes of Monofunctionalized Beta-Cyclodextrins as Host–Guest Interaction Model Systems and Simple and Sensitive Testbeds for Implicit Solvation Methods

Chapter 15 Modeling Protein–Ligand Interaction with Finite Absorbing Markov Chain