Quantum Medicinal Chemistry, Volume 17Paolo Carloni, Frank Uwe Alber, Frank Alber Computational methods are transforming the work of chemical and pharmaceutical laboratories. Increasingly faster and more exact simulation algorithms have made quantum chemistry a valuable tool in the search for active substances. Written by a team of leading international quantum chemists, this book is aimed at both beginners as well as experienced users of quantum chemical methods. All commonly used quantum chemical methods are treated here, including Density Functional Theory, quantum and molecular mechanical approaches. Numerous examples illustrate the use of these methods for dealing with problems in pharmaceutical practice, whether the study of inhibitor binding, identifying the surface load of active substances or deriving molecular descriptors using quantum chemical tools. For anyone striving to stay ahead in this rapidly evolving field. |
Contents
Ab Initio Methods in the Study of Reaction | 5 |
2 | 8 |
2 | 15 |
Densityfunctional Theory Applications | 41 |
SAR Studies of LigandTarget Interactions | 48 |
What Can be Learned from this Case Study | 56 |
5 | 64 |
in Biochemistry Binding of Ligands in Myoglobin | 73 |
Densityfunctional Theory in Drug Design | 113 |
QuantummechanicalMolecularmechanical | 177 |
Atoms in Medicinal Chemistry | 201 |
The Use of the Molecular Electrostatic Potential | 233 |
Applications of Quantum Chemical Methods | 255 |
| 275 | |
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Common terms and phrases
ab initio active adduct amino acid applications basis set binding Biol biological biomimetic Car-Parrinello CARLONI catalytic Chem chemical shielding cisplatin classical complex compounds computational configuration conformation correlation defined Density-functional Theory DFT-based dipole distal drug electron density electronic structure electrostatic potential energy enzyme equations experimental Fe-O-O angle FeCO FOLKERS force field frequency functional geometry heme histidine HSV1 TK hydrogen bond imidazole inhibitors initio interactions J. S. MURRAY kcal kcal mol¹ Kohn-Sham Lett ligand linear link atom medicinal chemistry moiety mol-¹ molecular dynamics myoglobin nitrogen nuclear nucleobase O₂ obtained optimized orbitals oxygen PARRINELLO perturbation Phys point charges polar POLITZER porphyrin properties protein proton psoralen QM region QM/MM approach QM/MM calculations QM/MM methods quantum chemical quantum mechanical reaction residue RÖTHLISBERGER scheme semiempirical simulations Struct substrate surface tion tional transition values water molecules wavefunctions X-ray
Popular passages
Page 231 - FR Cruickshank, DM Golden. GR Haugen, HE O'Neal, AS Rodgers, R. Shaw, and R. Walsh: Chem. Rev., 69: 279 (1969).