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Molecular modeling for the design of novel performance chemicals and materials

Preface Over the past few decades, molecular modeling (MM) has become an important tool in many academic institutions and industrial laboratories. While the role of MM in biological fields--especially in the design and development of novel drug molecules or formulations--is well established and ackn...

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Bibliographic Details
Other Authors: Rai, Beena
Format: Book
Language:English
Published: Boca Raton, FL CRC Press 2012
Subjects:
Molecules > Models
Drugs > Design
Molecular pharmacology
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Table of Contents:
  • Basic Concepts in Molecular Modeling / Beena Rai
  • Rational Design of Selective Industrial Performance Chemicals Based on Molecular Modeling Computations / Beena Rai and Pradip
  • Molecular Modeling of Mineral Surface Reactions in Flotation / K. Hanumantha Rao
  • Molecular Dynamics Simulation Analysis of Solutions and Surfaces in Nonsulfide Flotation Systems / Hao Du, Xihui Yin, Orhan Ozdemir, Jin Liu, Xuming Wang, Shili Zheng, and Jan D. Miller
  • Application of Molecular Modeling in Pharmaceutical Crystallization and Formulation / Sendhil K. Poornachary, Pui Shan Chow, and Reginald B. H. Tan
  • Studies on the Microstructure in Water-Surfactant Systems Using Atomistic and Mesoscale Simulations / K. G. Ayappa and Foram M. Thakkar
  • Molecular Simulation of Wetting Transitions on Novel Materials / Sandip Khan and Jayant K. Singh
  • Molecular Modeling of Capillary Condensation in Porous Materials / Sudhir K. Singh and Jayant K. Singh
  • Solid-Liquid Phase Transition Under Confinement / Sang Kyu Kwak and Jayant K. Singh
  • Computing Transport in Materials / Mario Pinto, P. Venkata Gopala Rao, and Ajay Nandgaonkar
  • Simulation of Crystals with Chemical Disorder at Lattice Sites / Ricardo Grau-Crespo and Umesh V. Waghmare
  • Design of Compound Semiconductor Alloys Using Molecular Simulations / Jhumpa Adhikari
  • Structural Properties of Cement Clinker Compound by First- Principles Calculations / Ryoji Sakurada, Abhishek Kumar Singh, and Yoshiyuki Kawazoe
  • First Principles Modeling of the Atomic and Electronic Properties of Palladium Clusters Adsorbed on TiO2 Rutile (110) Surface / P. Murugan, Vijay Kumar, and Yoshiyuki Kawazoe

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