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Annual Reports in Computational Chemistry 2
Free shipping
free shipping in Poland for all orders over 500 PLN
Same day shipping
If your payment will be credited to our account by 11:00
14 days for return
Each consumer can return the purchased goods within 14 days
* 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.
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