Press "Enter" to skip to content

Application of Computational Techniques in Pharmacy and by Leonid Gorb, Victor Kuz'min, Eugene Muratov

By Leonid Gorb, Victor Kuz'min, Eugene Muratov

The proposed quantity presents either basic and specified information regarding the computational and computational-experimental experiences which increase our wisdom of the way leaving topic features, the several houses of gear (including the calculation and the layout of recent ones), and the production of thoroughly new methods of treating numerical ailments. every time it's attainable, the interaction among concept and scan is supplied. The e-book positive aspects computational suggestions akin to quantum-chemical and molecular dynamic techniques and quantitative structure–activity relationships.
The preliminary chapters describe the state-of-the artwork study at the computational investigations in molecular biology, molecular pharmacy, and molecular drugs played with using natural quantum-chemical recommendations. The critical a part of the booklet illustrates the prestige of computational suggestions that make the most of hybrid, so referred to as QM/MM approximations in addition to the result of the QSAR reviews which now are the most well-liked in predicting medicines’ potency. The final chapters describe mixed computational and experimental investigations.

Show description

Read or Download Application of Computational Techniques in Pharmacy and Medicine PDF

Similar bioinformatics books

OMICS: Applications in Biomedical, Agricultural, and Environmental Sciences

With the arrival of latest applied sciences and purchased wisdom, the variety of fields in omics and their purposes in diversified components are quickly expanding within the postgenomics period. Such rising fields—including pharmacogenomics, toxicogenomics, regulomics, spliceomics, metagenomics, and environomics—present budding strategies to wrestle international demanding situations in biomedicine, agriculture, and the surroundings.

Bacterial Genomics: Genome Organization and Gene Expression Tools

The research of bacterial genetics has revolutionised with the improvement of genome sequencing, which allow us to catalogue the gene content material of varied clinically and industrially vital micro organism and spread out the sector of comparative genomics. The examine findings on bacterial genetics have been extra greater via the advance of allied concepts that allowed interrogation of the interactions and features of the various elements of the genome.

Frontier Discoveries and Innovations in Interdisciplinary Microbiology

This wonderful publication covers wide-ranging themes in interdisciplinary microbiology, addressing a number of study points and highlighting complex discoveries and concepts. It offers the attention-grabbing subject of recent biotechnology, together with agricultural microbiology, microalgae biotechnology, bio-energy, bioinformatics and metagenomics, environmental microbiology, enzyme know-how and marine biology.

Additional info for Application of Computational Techniques in Pharmacy and Medicine

Example text

Shestopalova ture, and structural variations of the DNA—ligand complexes in aqueous solution [23–28]. IR and Raman spectroscopies are able to provide information on the formation of hydrogen bonds in solution. It has long been known that the formation of hydrogen bonds between the proton donor (OH, NH, NH2, CH) and acceptor (C = O, C–O, C–N, C = N) groups is accompanied by a low-frequency shift, rising in intensity and increase in the half-width of the absorption bands of stretching vibrations in the IR spectrum [29, 30].

In summary, the results of the first step of the investigation gave insight into the nature of the state of actinocin derivatives in aqueous solution and their interaction with solvent molecules. These results are needed for building molecular models of binding of these ligands with DNA. In particular, positions of the hydration centers indicate the sites of possible interactions of the ligands with atomic groups of DNA double helix. The information on the dimerization of the actinocin derivatives in water solution is necessary for estimation of the amount of drug molecules available for binding with DNA.

Senn HM, Thiel W (2009) QM/MM methods for biomolecular systems. Ang Chem Int 48:1198–1229 13. Gordon MS, Fedorov DG, Pruitt SR, Slipchenko IV (2012) Fragmentation methods: a route to accurate calculations on large molecules Chem Rev 112:632–613 14. Dixon SL, Merz KM Jr (1996) Semiempirical molecular-orbital calculations with linear system size scaling. J Chem Phys 104:6643–6649 15. Daniels AD, Millam JM, Scuseria GE (1997) Semiempirical methods with conjugate gradient density matrix search to replace diagonalization for molecular systems contianing thousands of atoms.

Download PDF sample

Rated 4.98 of 5 – based on 9 votes