Annual Reports in Computational Chemistry 2

Annual Reports in Computational Chemistry is an important chemical discipline. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Each volume is organized into (thematic) sections with contributions written by experts. Focusing on the topic of computational chemists. Annual Reports in Computational Chemistry is a must for current developments in computational chemistry.

* Broad coverage of computational chemistry and up-to-date information
* The topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings
* Each chapter reviews the interest in computational chemists

Section 1: Chemical Education

1. Real World Kinetics via Simulations.


Section 2: Quantum Mechanical Methods

2. Explicitly Correlated Approaches for Electronic Structure Computations.

3. Hybrid Methods: ONIOM (QM: MM) and QM / MM.

4. On the Selection of Domains and Pairs in Local Correlation Treatments.


Section 3: Molecular Modeling Methods

5. Simulations of Temperature and Pressure Unfolding Peptides and Proteins with Replica Exchange Molecular Dynamics.

6. Hybrid Explicit / Implicit Solvation Methods.


Section 4: Advances in QSAR / QSPR

7. Variable Selection QSAR and Model Validation.

8. Machine Learning in Computational Chemistry.

9. Molecular Similarity: Advances in Methods, Applications, and Validations in Virtual Screening and QSAR.


Section 5: Applications of Computational Methods

10. Cytochrome P450 Enzymes: Computational Approaches to Substrate Prediction.

11. Recent Advances in Design of Small-Molecule Ligands is Target Protein-Protein Interactions.

12. Accelerating Conformational Transitions in Biomolecular Simulations.

13. Principal Component Analysis: A Review of its Application on Molecular Dynamics Data.

14. Solvent Effects on Organic Reactions from QM / MM Simulations.

15. Structure-Based Design of New Anti-Bacterial Agents.

16. Recent Evaluations of High Throughput Docking Methods for Pharmaceutical Lead Finding - Consensus and Caveats.