6 1/2 X 9 7/16 in SECTION 1. Quantum Chemistry
Chapter 1. T heoretical development of the fragment molecular orbital (FMO) method
Chapter 2. Developments and applications of ABINIT-MP so ftware based on the Fragment Molecular Orbital
Chapter 3. Combined DFT and electrostatic calculations of pKa's in proteins: S tudy of cytochrome c oxidase
Chapter 4. Watson-Crick h ydrogen bonds: Nature and role in DNA replication
Chap ter 5. Quantum chemical modeling of charge transfer in DNA
SECTION 2. Molecular Mechanics
Chapter 6. Solvent effects on biomolecular dynamics simulations: A comparison between TIP3P, SPC and SPC/E water models acting on the gl ucocorticoid receptor DNA-binding domain
Chapter 7. Co mputer simulations of DNA stretching
Chapter 8. On the art of computing the IR spectra of molecules in condensed phase
Chapter 9. High Throughput in-silico screening of large ligan d databases for rational drug design
Chapter 10. Enzym
Chapter 1. T heoretical development of the fragment molecular orbital (FMO) method
Chapter 2. Developments and applications of ABINIT-MP so ftware based on the Fragment Molecular Orbital
Chapter 3. Combined DFT and electrostatic calculations of pKa's in proteins: S tudy of cytochrome c oxidase
Chapter 4. Watson-Crick h ydrogen bonds: Nature and role in DNA replication
Chap ter 5. Quantum chemical modeling of charge transfer in DNA
SECTION 2. Molecular Mechanics
Chapter 6. Solvent effects on biomolecular dynamics simulations: A comparison between TIP3P, SPC and SPC/E water models acting on the gl ucocorticoid receptor DNA-binding domain
Chapter 7. Co mputer simulations of DNA stretching
Chapter 8. On the art of computing the IR spectra of molecules in condensed phase
Chapter 9. High Throughput in-silico screening of large ligan d databases for rational drug design
Chapter 10. Enzym
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