Quantum Modeling of Complex Molecular Systems

✍ Scribed by Jean-Louis Rivail, Manuel Ruiz-Lopez, Xavier Assfeld (eds.)

• Publisher: Springer International Publishing
• Year: 2015
• Tongue: English
• Leaves: 524
• Series: Challenges and Advances in Computational Chemistry and Physics 21
• Edition: 1
• Category: Library

✦ Synopsis

This multi-author contributed volume includes methodological advances and original applications to actual chemical or biochemical phenomena which were not possible before the increased sophistication of modern computers. The chapters contain detailed reviews of the developments of various computational techniques, used to study complex molecular systems such as molecular liquids and solutions (particularly aqueous solutions), liquid-gas, solid-gas interphase and biomacromolecular systems.

Quantum modeling of complex molecular systems is a useful resource for graduate students and fledgling researchers and is also an excellent companion for research professionals engaged in computational chemistry, material science, nanotechnology, physics, drug design, and molecular biochemistry.

✦ Table of Contents

Front Matter....Pages i-ix
Addressing the Issues of Non-isotropy and Non-additivity in the Development of Quantum Chemistry-Grounded Polarizable Molecular Mechanics....Pages 1-49
Proton Transfer in Aqueous Solution: Exploring the Boundaries of Adaptive QM/MM....Pages 51-91
Recent Progress in Adaptive-Partitioning QM/MM Methods for Born-Oppenheimer Molecular Dynamics....Pages 93-113
Probing Proton Transfer Reactions in Molecular Dynamics—A Crucial Prerequisite for QM/MM Simulations Using Dissociative Models....Pages 115-134
Accelerating QM/MM Calculations by Using the Mean Field Approximation....Pages 135-152
Development of a Massively Parallel QM/MM Approach Combined with a Theory of Solutions....Pages 153-196
Structure and Electronic Properties of Liquids and Complex Molecular Systems in Solution: Coupling Many-Body Energy Decomposition Schemes to Born-Oppenheimer Molecular Dynamics....Pages 197-217
Free Energy Gradient Method and Its Recent Related Developments: Free Energy Optimization and Vibrational Frequency Analysis in Solution....Pages 219-252
Towards an Accurate Model for Halogens in Aqueous Solutions....Pages 253-274
Theoretical Studies of the Solvation of Abundant Toxic Mercury Species in Aqueous Media....Pages 275-301
Advances in QM/MM Molecular Dynamics Simulations of Chemical Processes at Aqueous Interfaces....Pages 303-324
QM/MM Approaches for the Modeling of Photoinduced Processes in Biological Systems....Pages 325-342
The Non Empirical Local Self Consistent Field Method: Application to Quantum Mechanics/Molecular Mechanics (QM/MM) Modeling of Large Biomolecular Systems....Pages 343-365
Computational Study of the Initial Step in the Mechanism of Dehaloperoxidase A: Determination of the Protonation Scheme at the Active Site and the Movement of the His55 Residue....Pages 367-382
Exploring Chemical Reactivity in Enzyme Catalyzed Processes Using QM/MM Methods: An Application to Dihydrofolate Reductase....Pages 383-413
Multiscale Modelling of In Situ Oil Sands Upgrading with Molybdenum Carbide Nanoparticles....Pages 415-445
Computational Spectroscopy in Solution: Methods and Models for Investigating Complex Systems....Pages 447-517
Back Matter....Pages 519-523

✦ Subjects

Theoretical and Computational Chemistry; Protein-Ligand Interactions; Nanotechnology; Atomic, Molecular, Optical and Plasma Physics