Annual Reports in Computational Chemistry: Annual Reports in Computational Chemistry, cartea 2
Editat de David Spellmeyeren Limba Engleză Hardback – 5 noi 2006
* 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 most recent literature on a specific topic of interest to computational chemists
Toate formatele și edițiile | Preț | Express |
---|---|---|
Hardback (2) | 1321.09 lei 6-8 săpt. | |
ELSEVIER SCIENCE – 11 apr 2005 | 1321.09 lei 6-8 săpt. | |
ELSEVIER SCIENCE – 5 noi 2006 | 1321.66 lei 6-8 săpt. |
Preț: 1321.66 lei
Preț vechi: 1810.48 lei
-27% Nou
Puncte Express: 1982
Preț estimativ în valută:
252.92€ • 262.46$ • 211.40£
252.92€ • 262.46$ • 211.40£
Carte tipărită la comandă
Livrare economică 15-29 martie
Preluare comenzi: 021 569.72.76
Specificații
ISBN-13: 9780444528223
ISBN-10: 0444528229
Pagini: 346
Dimensiuni: 165 x 240 x 19 mm
Greutate: 0.64 kg
Ediția:New.
Editura: ELSEVIER SCIENCE
Seria Annual Reports in Computational Chemistry
ISBN-10: 0444528229
Pagini: 346
Dimensiuni: 165 x 240 x 19 mm
Greutate: 0.64 kg
Ediția:New.
Editura: ELSEVIER SCIENCE
Seria Annual Reports in Computational Chemistry
Public țintă
For researchers and students interested in computational chemistry.Cuprins
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 to 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.
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 to 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.