Muutke küpsiste eelistusi

Annual Reports in Computational Chemistry [Pehme köide]

Edited by
Teised raamatud teemal:
Annual Reports in Computational Chemistry
Teised raamatud teemal:
Püsilink: https://www.kriso.ee/db/9780444518576.html
"Annual Reports in Computational Chemistry" is a new periodical providing timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. 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 most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. "Annual Reports in Computational Chemistry" is a 'must' for researchers and students wishing to stay up-to-date on current developments in computational chemistry.
Quantum Mechanical Methods
1. An Introduction to the State-of-the-Art
in quantum Chemistry.
2. Time-dependent Density Functional Theory in
Quantum Chemistry.
3. Computational Thermochemistry: A Brief Overview of
Quantum Mechanical Approaches.
4. Bond Breaking in Quantum Chemistry.
Molecular Modelling Methods
5. A Review of the TIP4P, TIP4P-Ew, TIP5P, and
TIP5P-E Water Models.
6. Molecular Modeling and Atomistic Simulation of
Nucleic Acids.
7. Empirical Force Fields for Proteins: Current Status and
Future Directions.
8. Non-Equilibrium Approaches to Free Energy
Calculations.
9. Calculating Binding Free Energy in Protein-ligand
Interaction. Advances in QSAR/QSPR.
10. Computational Prediction of ADMET
Properties: Recent Developments and Future Challenges. Applications of
Computational Methods
11. Filtering in Drug Discovery.
12.
Structure-based Lead Optimization.
13. Targeting the Kinome with
Computational Chemistry. Chemical Education
14. Status of Research-based
Experiences for First-and Second-Year Undergraduate Students.
15. Crossing
the Line: Stochastic Models in the Chemistry Classroom.
16. Simulation of
chemical Concepts, Systems and Processes using Symbolic Computation Engines:
from Computer-Assisted Problem-Solving Approach to Advanced Tools for
Research. Emerging Science
17. The Challenges in Developing
Molecular-Simulations of Fluid Properties for Industrial Applications.
18.
Computationally Assisted Protein Design.